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ANALYTICONDISCOVERY-ZINC08296374

 MMsINC code: MMs00039378
Type: Neutral
Formula: C26H34N4O3
SMILES:   O1CCN(CC1)Cc1ccccc1C1=CC=C2N(CC3CC2CN(C3)C(=O)CN(C)C)C1=O
InChI:   InChI=1/C26H34N4O3/c1-27(2)18-25(31)29-14-19-13-21(17-29)24-8-7-23(26(32)30(24)15-19)22-6-4-3-5-20(22)16-28-9-11-33-12-10-28/h3-8,19,21H,9-18H2,1-2H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.583 g/mol  logS: -3.1203  SlogP: 1.9346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150319  Sterimol/B1: 2.61187  Sterimol/B2: 5.28391  Sterimol/B3: 6.37382
  Sterimol/B4: 7.24407  Sterimol/L: 15.2119 
 
 Surface and Volume Properties
  Accessible surface: 675.692  Positive charged surface: 548.477  Negative charged surface: 127.215  Volume: 446.75
  Hydrophobic surface: 624.601  Hydrophilic surface: 51.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00039379
ANALYTICONDISCOVERY-ZINC08296374