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IBS-ZINC05451459

 MMsINC code: MMs01948210
Type: Neutral
Formula: C25H32N4O2
SMILES:   O1CCCC1Cn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)C1CCCCC1
InChI:   InChI=1/C25H32N4O2/c1-16-17(2)29(15-19-11-8-14-31-19)24(28-25(30)18-9-4-3-5-10-18)22(16)23-26-20-12-6-7-13-21(20)27-23/h6-7,12-13,18-19H,3-5,8-11,14-15H2,1-2H3,(H,26,27)(H,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -6.36422  SlogP: 5.61244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146439  Sterimol/B1: 2.3617  Sterimol/B2: 2.6974  Sterimol/B3: 5.96341
  Sterimol/B4: 12.3676  Sterimol/L: 16.7437 
 
 Surface and Volume Properties
  Accessible surface: 707.399  Positive charged surface: 503.693  Negative charged surface: 203.706  Volume: 422.625
  Hydrophobic surface: 659.7  Hydrophilic surface: 47.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.