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ENAMINE-ZINC02648633

 MMsINC code: MMs01273830
Type: Neutral
Formula: C21H28N4O
SMILES:   O=C(Nc1ccc(cc1)CCCC)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C21H28N4O/c1-2-3-6-18-8-10-19(11-9-18)23-21(26)17-24-13-15-25(16-14-24)20-7-4-5-12-22-20/h4-5,7-12H,2-3,6,13-17H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.482 g/mol  logS: -4.42815  SlogP: 3.18487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03332  Sterimol/B1: 2.38351  Sterimol/B2: 2.77286  Sterimol/B3: 4.20022
  Sterimol/B4: 7.95608  Sterimol/L: 20.2049 
 
 Surface and Volume Properties
  Accessible surface: 676.864  Positive charged surface: 508.458  Negative charged surface: 168.405  Volume: 366.25
  Hydrophobic surface: 593.363  Hydrophilic surface: 83.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01273831
ENAMINE-ZINC02648633