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PUBCHEM-ZINC00627088

 MMsINC code: MMs02715402
Type: Ionized
Formula: C25H28N3O3-
SMILES:   O=C(Nc1ccc(N2CCN(CC2)c2ccc(cc2)C)cc1)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C25H29N3O3/c1-18-6-10-20(11-7-18)27-14-16-28(17-15-27)21-12-8-19(9-13-21)26-24(29)22-4-2-3-5-23(22)25(30)31/h2-3,6-13,22-23H,4-5,14-17H2,1H3,(H,26,29)(H,30,31)/p-1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -4.04664  SlogP: 2.59242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305587  Sterimol/B1: 3.37861  Sterimol/B2: 3.68688  Sterimol/B3: 4.03041
  Sterimol/B4: 4.94875  Sterimol/L: 21.9733 
 
 Surface and Volume Properties
  Accessible surface: 714.466  Positive charged surface: 469.428  Negative charged surface: 245.037  Volume: 414.875
  Hydrophobic surface: 578.69  Hydrophilic surface: 135.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02715401
PUBCHEM-ZINC00627088