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CHEMDIV-ZINC04711855

 MMsINC code: MMs00943322
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCCN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C27H35N3O2/c1-21-7-9-24(10-8-21)20-30-25(11-12-26(30)31)27(32)28-15-18-29-16-13-23(14-17-29)19-22-5-3-2-4-6-22/h2-10,23,25H,11-20H2,1H3,(H,28,32)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -4.97346  SlogP: 3.82329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066617  Sterimol/B1: 2.47589  Sterimol/B2: 2.51874  Sterimol/B3: 6.29154
  Sterimol/B4: 9.69938  Sterimol/L: 19.3972 
 
 Surface and Volume Properties
  Accessible surface: 783.593  Positive charged surface: 541.222  Negative charged surface: 242.37  Volume: 453.625
  Hydrophobic surface: 710.056  Hydrophilic surface: 73.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00943323
CHEMDIV-ZINC04711855