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NCID-ZINC06040637

 MMsINC code: MMs02518960
Type: Ionized
Formula: C31H40N2O3+2
SMILES:   O(C)c1cc2c(cc1)C(O)C(CC2)C[NH+]1CC[NH+](CC1)CCOC(c1ccccc1)c1
ccccc1
InChI:   InChI=1/C31H38N2O3/c1-35-28-14-15-29-26(22-28)12-13-27(30(29)34)23-33-18-16-32(17-19-33)20-21-36-31(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-11,14-15,22,27,30-31,34H,12-13,16-21,23H2,1H3/p+2/t27-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.672 g/mol  logS: -5.55598  SlogP: 2.07157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827697  Sterimol/B1: 3.50434  Sterimol/B2: 4.77651  Sterimol/B3: 5.0582
  Sterimol/B4: 7.14519  Sterimol/L: 22.6084 
 
 Surface and Volume Properties
  Accessible surface: 812.457  Positive charged surface: 606.733  Negative charged surface: 205.724  Volume: 512.625
  Hydrophobic surface: 738.68  Hydrophilic surface: 73.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02518959
NCID-ZINC06040637