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NCID-ZINC04353006

 MMsINC code: MMs02383476
Type: Neutral
Formula: C27H43N3O
SMILES:   O(C)c1cc2c(nc3c(CCCC3)c2NCCCN(CCCCC)CCCCC)cc1
InChI:   InChI=1/C27H43N3O/c1-4-6-10-18-30(19-11-7-5-2)20-12-17-28-27-23-13-8-9-14-25(23)29-26-16-15-22(31-3)21-24(26)27/h15-16,21H,4-14,17-20H2,1-3H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.661 g/mol  logS: -6.12757  SlogP: 6.60654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879529  Sterimol/B1: 2.57215  Sterimol/B2: 2.745  Sterimol/B3: 5.97328
  Sterimol/B4: 12.6676  Sterimol/L: 17.2133 
 
 Surface and Volume Properties
  Accessible surface: 840.073  Positive charged surface: 666.359  Negative charged surface: 168.95  Volume: 471.375
  Hydrophobic surface: 748.476  Hydrophilic surface: 91.597
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02383477
NCID-ZINC04353006