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IBS-ZINC05157549

 MMsINC code: MMs01925559
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C(=O)c1[nH]c2c(ccc(c2)C)c1NC(=O)CN1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C24H28N4O3/c1-17-8-9-19-20(14-17)25-23(24(30)31-2)22(19)26-21(29)16-28-12-10-27(11-13-28)15-18-6-4-3-5-7-18/h3-9,14,25H,10-13,15-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.59796  SlogP: 3.28562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12149  Sterimol/B1: 2.02521  Sterimol/B2: 4.70913  Sterimol/B3: 5.46773
  Sterimol/B4: 11.1473  Sterimol/L: 17.7361 
 
 Surface and Volume Properties
  Accessible surface: 735.708  Positive charged surface: 531.579  Negative charged surface: 199.851  Volume: 412.5
  Hydrophobic surface: 641.93  Hydrophilic surface: 93.778
 
 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


MMs01925560
IBS-ZINC05157549