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PUBCHEM-ZINC03870743

 MMsINC code: MMs03079846
Type: Ionized
Formula: C23H30N4O+2
SMILES:   O=C1C(CCCCC1Cc1ccc(cc1)C(=[NH2+])N)Cc1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/p+2/t19-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.52 g/mol  logS: -5.53339  SlogP: -0.22396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859875  Sterimol/B1: 2.40713  Sterimol/B2: 5.32433  Sterimol/B3: 5.85062
  Sterimol/B4: 6.77388  Sterimol/L: 17.768 
 
 Surface and Volume Properties
  Accessible surface: 692.46  Positive charged surface: 505.718  Negative charged surface: 186.742  Volume: 393
  Hydrophobic surface: 428.38  Hydrophilic surface: 264.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs03079845
PUBCHEM-ZINC03870743