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CHEMDIV-ZINC06732821

 MMsINC code: MMs01004326
Type: Ionized
Formula: C23H35N2O4+
SMILES:   O(CC(O)C[NH2+]C1CCCCC1C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C23H34N2O4/c1-5-28-23(27)22-16(3)25(4)21-11-10-18(12-19(21)22)29-14-17(26)13-24-20-9-7-6-8-15(20)2/h10-12,15,17,20,24,26H,5-9,13-14H2,1-4H3/p+1/t15-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.543 g/mol  logS: -3.85442  SlogP: 2.90442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173923  Sterimol/B1: 2.52794  Sterimol/B2: 3.25519  Sterimol/B3: 3.44769
  Sterimol/B4: 8.93843  Sterimol/L: 21.7931 
 
 Surface and Volume Properties
  Accessible surface: 738.598  Positive charged surface: 562.883  Negative charged surface: 170.651  Volume: 417.625
  Hydrophobic surface: 615.444  Hydrophilic surface: 123.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01004325
CHEMDIV-ZINC06732821