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IBS-ZINC02396047

 MMsINC code: MMs01850332
Type: Neutral
Formula: C31H30N4O
SMILES:   O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C12CCC(c3nc4c(nc13)cccc4)(C)C
2(C)C
InChI:   InChI=1/C31H30N4O/c1-5-35-24-13-9-6-10-20(24)21-18-19(14-15-25(21)35)32-28(36)31-17-16-30(4,29(31,2)3)26-27(31)34-23-12-8-7-11-22(23)33-26/h6-15,18H,5,16-17H2,1-4H3,(H,32,36)/t30-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.608 g/mol  logS: -7.17309  SlogP: 6.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146984  Sterimol/B1: 3.26132  Sterimol/B2: 5.78219  Sterimol/B3: 7.16636
  Sterimol/B4: 7.57387  Sterimol/L: 17.3532 
 
 Surface and Volume Properties
  Accessible surface: 762.197  Positive charged surface: 455.006  Negative charged surface: 296.135  Volume: 472.5
  Hydrophobic surface: 647.141  Hydrophilic surface: 115.056
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.