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CHEMDIV-ZINC03648934

 MMsINC code: MMs00913892
Type: Ionized
Formula: C27H36N3O+
SMILES:   OC(CN1CC[NH+](CC1)Cc1ccccc1)Cn1c2CCCCc2c2cc(ccc12)C
InChI:   InChI=1/C27H35N3O/c1-21-11-12-27-25(17-21)24-9-5-6-10-26(24)30(27)20-23(31)19-29-15-13-28(14-16-29)18-22-7-3-2-4-8-22/h2-4,7-8,11-12,17,23,31H,5-6,9-10,13-16,18-20H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.605 g/mol  logS: -4.61711  SlogP: 3.12286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103607  Sterimol/B1: 2.82629  Sterimol/B2: 3.13216  Sterimol/B3: 6.52384
  Sterimol/B4: 8.73929  Sterimol/L: 19.4408 
 
 Surface and Volume Properties
  Accessible surface: 756.326  Positive charged surface: 560.92  Negative charged surface: 189.859  Volume: 445.625
  Hydrophobic surface: 707.902  Hydrophilic surface: 48.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00913891
CHEMDIV-ZINC03648934