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NIH-ZINC06577875

 MMsINC code: MMs02542204
Type: Neutral
Formula: C26H26N4O3
SMILES:   O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C)cccc
2)C
InChI:   InChI=1/C26H26N4O3/c1-17(31)18-8-10-19(11-9-18)29-12-14-30(15-13-29)26(33)23-16-21-24(27(23)2)20-6-4-5-7-22(20)28(3)25(21)32/h4-11,16H,12-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.519 g/mol  logS: -4.71171  SlogP: 3.8063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718946  Sterimol/B1: 2.52416  Sterimol/B2: 4.76006  Sterimol/B3: 5.65721
  Sterimol/B4: 6.47685  Sterimol/L: 21.0383 
 
 Surface and Volume Properties
  Accessible surface: 703.308  Positive charged surface: 459.943  Negative charged surface: 243.365  Volume: 422.125
  Hydrophobic surface: 572.386  Hydrophilic surface: 130.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.