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IBS-ZINC02277372

 MMsINC code: MMs01822132
Type: Neutral
Formula: C23H32N4O3
SMILES:   O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CCN1CCN(CC1)C1CCCCC1)C
InChI:   InChI=1/C23H32N4O3/c1-30-23(29)22-21(18-9-5-6-10-19(18)24-22)25-20(28)11-12-26-13-15-27(16-14-26)17-7-3-2-4-8-17/h5-6,9-10,17,24H,2-4,7-8,11-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.7092  SlogP: 3.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273541  Sterimol/B1: 2.05627  Sterimol/B2: 3.82732  Sterimol/B3: 3.85188
  Sterimol/B4: 10.7653  Sterimol/L: 20.2697 
 
 Surface and Volume Properties
  Accessible surface: 718.04  Positive charged surface: 559.157  Negative charged surface: 154.567  Volume: 408.25
  Hydrophobic surface: 623.893  Hydrophilic surface: 94.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01822133
IBS-ZINC02277372