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IBS-ZINC02129579

 MMsINC code: MMs01792359
Type: Ionized
Formula: C21H30N3O2+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)CCN(C3)C(=O)C[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C21H29N3O2/c1-14-8-15(2)11-23(10-14)13-21(25)24-7-6-20-18(12-24)17-9-16(26-3)4-5-19(17)22-20/h4-5,9,14-15,22H,6-8,10-13H2,1-3H3/p+1/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.49 g/mol  logS: -3.13328  SlogP: 1.88837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744321  Sterimol/B1: 2.34121  Sterimol/B2: 2.40962  Sterimol/B3: 5.53199
  Sterimol/B4: 8.03525  Sterimol/L: 19.0537 
 
 Surface and Volume Properties
  Accessible surface: 661.269  Positive charged surface: 517.001  Negative charged surface: 139.068  Volume: 368.75
  Hydrophobic surface: 541.689  Hydrophilic surface: 119.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01792358
IBS-ZINC02129579