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CHEMDIV-ZINC04296067

 MMsINC code: MMs00933236
Type: Ionized
Formula: C21H32N7O+
SMILES:   O1CC[NH+](CC1)CCCN1CNC(=NC1)Nc1nc(c2cc(C)c(cc2n1)C)C
InChI:   InChI=1/C21H31N7O/c1-15-11-18-17(3)24-21(25-19(18)12-16(15)2)26-20-22-13-28(14-23-20)6-4-5-27-7-9-29-10-8-27/h11-12H,4-10,13-14H2,1-3H3,(H2,22,23,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.535 g/mol  logS: -3.95995  SlogP: 0.44836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252749  Sterimol/B1: 2.69169  Sterimol/B2: 3.44468  Sterimol/B3: 4.20668
  Sterimol/B4: 7.20643  Sterimol/L: 22.4536 
 
 Surface and Volume Properties
  Accessible surface: 734.815  Positive charged surface: 587.844  Negative charged surface: 142.385  Volume: 405.125
  Hydrophobic surface: 581.626  Hydrophilic surface: 153.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00933235
CHEMDIV-ZINC04296067