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CHEMDIV-ZINC04035040

 MMsINC code: MMs00923497
Type: Neutral
Formula: C21H32N4O3
SMILES:   O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCCN1CCN(CC1)C
InChI:   InChI=1/C21H32N4O3/c1-23-10-12-24(13-11-23)9-3-8-22-21(27)18-14-20(26)25(16-18)15-17-4-6-19(28-2)7-5-17/h4-7,18H,3,8-16H2,1-2H3,(H,22,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.512 g/mol  logS: -1.5816  SlogP: 1.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334006  Sterimol/B1: 3.4631  Sterimol/B2: 4.25808  Sterimol/B3: 4.52178
  Sterimol/B4: 6.39509  Sterimol/L: 22.5658 
 
 Surface and Volume Properties
  Accessible surface: 723.938  Positive charged surface: 596.036  Negative charged surface: 127.902  Volume: 394
  Hydrophobic surface: 623.198  Hydrophilic surface: 100.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00923498
CHEMDIV-ZINC04035040