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ASINEX-ZINC01771294

MMsINC code: MMs00256651

Type: Ionized
Formula: C25H29N2O4+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O4/c1-17-3-7-19(8-4-17)22-21(23(28)20-9-5-18(2)6-10-20)24(29)25(30)27(22)12-11-26-13-15-31-16-14-26/h3-10,21-22H,11-16H2,1-2H3/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=107.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.87376  SlogP: 1.26554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843576  Sterimol/B1: 2.13654  Sterimol/B2: 3.795  Sterimol/B3: 4.44922
  Sterimol/B4: 9.56023  Sterimol/L: 19.3772 
 
 Surface and Volume Properties
  Accessible surface: 724.875  Positive charged surface: 474.811  Negative charged surface: 250.064  Volume: 419
  Hydrophobic surface: 594.501  Hydrophilic surface: 130.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs00256645
ASINEX-ZINC01771294