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ANALYTICONDISCOVERY-ZINC08299978

 MMsINC code: MMs00041297
Type: Neutral
Formula: C26H30N4O4
SMILES:   O1CCN(CC1)C(=O)NC1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1cccc(C)c1C
InChI:   InChI=1/C26H30N4O4/c1-16-4-3-5-20(17(16)2)18-6-7-22-21(14-18)25(32)30-9-8-19(15-23(30)24(31)28-22)27-26(33)29-10-12-34-13-11-29/h3-7,14,19,23H,8-13,15H2,1-2H3,(H,27,33)(H,28,31)/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.55 g/mol  logS: -5.90183  SlogP: 2.93754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494694  Sterimol/B1: 1.969  Sterimol/B2: 3.77867  Sterimol/B3: 4.65274
  Sterimol/B4: 8.37529  Sterimol/L: 21.9203 
 
 Surface and Volume Properties
  Accessible surface: 737.336  Positive charged surface: 509.304  Negative charged surface: 224.19  Volume: 438.25
  Hydrophobic surface: 603.079  Hydrophilic surface: 134.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.