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PUBCHEM-ZINC05442712

 MMsINC code: MMs03270348
Type: Ionized
Formula: C23H29N4O+
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C(N1CC([NH2+]CC1)C)C
InChI:   InChI=1/C23H28N4O/c1-15-9-10-21(16(2)13-15)27-22(18(4)26-12-11-24-17(3)14-26)25-20-8-6-5-7-19(20)23(27)28/h5-10,13,17-18,24H,11-12,14H2,1-4H3/p+1/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.512 g/mol  logS: -4.98741  SlogP: 2.64984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269552  Sterimol/B1: 1.969  Sterimol/B2: 4.50985  Sterimol/B3: 4.7698
  Sterimol/B4: 12.9548  Sterimol/L: 14.7028 
 
 Surface and Volume Properties
  Accessible surface: 651.86  Positive charged surface: 448.826  Negative charged surface: 203.034  Volume: 392.25
  Hydrophobic surface: 549.919  Hydrophilic surface: 101.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03270347
PUBCHEM-ZINC05442712