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PUBCHEM-ZINC05894442

 MMsINC code: MMs03433029
Type: Neutral
Formula: C21H30N6O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)Cc3cc(ccc3)C)N(C1=2)CCC)
C
InChI:   InChI=1/C21H28N6O2/c1-4-8-27-17-18(24(3)21(29)23-19(17)28)22-20(27)26-11-9-25(10-12-26)14-16-7-5-6-15(2)13-16/h5-7,13H,4,8-12,14H2,1-3H3,(H,23,28,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.511 g/mol  logS: -3.54154  SlogP: -0.30568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600794  Sterimol/B1: 2.08435  Sterimol/B2: 3.95216  Sterimol/B3: 4.30287
  Sterimol/B4: 9.31555  Sterimol/L: 19.0641 
 
 Surface and Volume Properties
  Accessible surface: 688.425  Positive charged surface: 519.556  Negative charged surface: 168.87  Volume: 395.875
  Hydrophobic surface: 505.405  Hydrophilic surface: 183.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules: no related molecules available.