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CHEMBRIDGE-ZINC04816018

 MMsINC code: MMs00790676
Type: Neutral
Formula: C23H26N4O
SMILES:   O(C)c1ccc(cc1)C=1N(c2n(C=1)c1c(n2)cccc1)CCN1CCCCC1
InChI:   InChI=1/C23H26N4O/c1-28-19-11-9-18(10-12-19)22-17-27-21-8-4-3-7-20(21)24-23(27)26(22)16-15-25-13-5-2-6-14-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -5.18502  SlogP: 4.3064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071213  Sterimol/B1: 2.11998  Sterimol/B2: 2.77105  Sterimol/B3: 4.35052
  Sterimol/B4: 10.661  Sterimol/L: 16.1874 
 
 Surface and Volume Properties
  Accessible surface: 657.613  Positive charged surface: 468.612  Negative charged surface: 189.001  Volume: 378.375
  Hydrophobic surface: 608.556  Hydrophilic surface: 49.057
 
 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


MMs00790677
CHEMBRIDGE-ZINC04816018