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IBS-ZINC05343632

 MMsINC code: MMs01940737
Type: Tautomer
Formula: C25H29N3O3
SMILES:   O1CCN(CC1)CCCN\C=C/1\c2c(cccc2)C(=O)N(C\1=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C25H29N3O3/c1-18-14-19(2)16-20(15-18)28-24(29)22-7-4-3-6-21(22)23(25(28)30)17-26-8-5-9-27-10-12-31-13-11-27/h3-4,6-7,14-17,26H,5,8-13H2,1-2H3/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -5.14667  SlogP: 3.14324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655974  Sterimol/B1: 2.30673  Sterimol/B2: 2.531  Sterimol/B3: 7.22437
  Sterimol/B4: 8.80029  Sterimol/L: 20.7746 
 
 Surface and Volume Properties
  Accessible surface: 744.553  Positive charged surface: 514.288  Negative charged surface: 230.265  Volume: 416.875
  Hydrophobic surface: 661.48  Hydrophilic surface: 83.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01940736
IBS-ZINC05343632