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NCID-ZINC05158909

 MMsINC code: MMs02444796
Type: Ionized
Formula: C32H35N4O2+
SMILES:   O=C(NCCNC(C([NH2+]CCNC(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc
1
InChI:   InChI=1/C32H34N4O2/c37-31(27-17-9-3-10-18-27)35-23-21-33-29(25-13-5-1-6-14-25)30(26-15-7-2-8-16-26)34-22-24-36-32(38)28-19-11-4-12-20-28/h1-20,29-30,33-34H,21-24H2,(H,35,37)(H,36,38)/p+1/t29-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.658 g/mol  logS: -6.51677  SlogP: 3.673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104519  Sterimol/B1: 2.87945  Sterimol/B2: 2.98488  Sterimol/B3: 9.40902
  Sterimol/B4: 9.61916  Sterimol/L: 24.3352 
 
 Surface and Volume Properties
  Accessible surface: 903.358  Positive charged surface: 563.407  Negative charged surface: 339.951  Volume: 530.75
  Hydrophobic surface: 799.217  Hydrophilic surface: 104.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02444795
NCID-ZINC05158909