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CHEMDIV-ZINC02941139

 MMsINC code: MMs00895525
Type: Neutral
Formula: C23H34N4O
SMILES:   O=C(NCCN1C(CCCC1C)C)c1cc2ncn(c2cc1)C1CCCCC1
InChI:   InChI=1/C23H34N4O/c1-17-7-6-8-18(2)26(17)14-13-24-23(28)19-11-12-22-21(15-19)25-16-27(22)20-9-4-3-5-10-20/h11-12,15-18,20H,3-10,13-14H2,1-2H3,(H,24,28)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.552 g/mol  logS: -4.62232  SlogP: 4.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507541  Sterimol/B1: 2.32884  Sterimol/B2: 3.21711  Sterimol/B3: 5.25168
  Sterimol/B4: 7.2674  Sterimol/L: 21.0678 
 
 Surface and Volume Properties
  Accessible surface: 689.934  Positive charged surface: 500.942  Negative charged surface: 188.991  Volume: 400.375
  Hydrophobic surface: 579.988  Hydrophilic surface: 109.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00895526
CHEMDIV-ZINC02941139