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PUBCHEM-ZINC00627262

MMsINC code: MMs02715428

Type: Neutral
Formula: C21H25N3O3
SMILES:   OC(=O)CCC(=O)Nc1ccc(N2CCN(CC2)c2cc(ccc2)C)cc1
InChI:   InChI=1/C21H25N3O3/c1-16-3-2-4-19(15-16)24-13-11-23(12-14-24)18-7-5-17(6-8-18)22-20(25)9-10-21(26)27/h2-8,15H,9-14H2,1H3,(H,22,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=194.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -3.61857  SlogP: 3.12492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227689  Sterimol/B1: 2.28865  Sterimol/B2: 2.42599  Sterimol/B3: 3.81585
  Sterimol/B4: 6.00342  Sterimol/L: 22.7637 
 
 Surface and Volume Properties
  Accessible surface: 655.192  Positive charged surface: 440.379  Negative charged surface: 214.813  Volume: 361.625
  Hydrophobic surface: 492.05  Hydrophilic surface: 163.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02715429
PUBCHEM-ZINC00627262