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IBS-ZINC02115072

 MMsINC code: MMs01788517
Type: Ionized
Formula: C27H33N4O+
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CC[NH+](CC1)C\C=C\c1ccccc
1
InChI:   InChI=1/C27H32N4O/c1-21-9-10-25-23(18-21)24-19-31(13-11-26(24)28-25)27(32)20-30-16-14-29(15-17-30)12-5-8-22-6-3-2-4-7-22/h2-10,18,28H,11-17,19-20H2,1H3/p+1/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.588 g/mol  logS: -4.71958  SlogP: 2.54129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377581  Sterimol/B1: 2.18181  Sterimol/B2: 3.11093  Sterimol/B3: 5.39613
  Sterimol/B4: 8.77996  Sterimol/L: 23.2573 
 
 Surface and Volume Properties
  Accessible surface: 785.071  Positive charged surface: 559.026  Negative charged surface: 219.888  Volume: 450.875
  Hydrophobic surface: 689.13  Hydrophilic surface: 95.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01788516
IBS-ZINC02115072