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PUBCHEM-ZINC06073103

 MMsINC code: MMs03525891
Type: Neutral
Formula: C22H26N5O3+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCC[n+]2cc[nH]c2)C1=
O)C
InChI:   InChI=1/C22H25N5O3/c1-22-20-16(17-12-15(30-2)4-5-18(17)24-20)6-10-27(22)19(28)13-26(21(22)29)9-3-8-25-11-7-23-14-25/h4-5,7,11-12,14,24H,3,6,8-10,13H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.482 g/mol  logS: -3.11467  SlogP: 1.90237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124647  Sterimol/B1: 2.42856  Sterimol/B2: 2.51227  Sterimol/B3: 5.76464
  Sterimol/B4: 9.95786  Sterimol/L: 16.2784 
 
 Surface and Volume Properties
  Accessible surface: 671.428  Positive charged surface: 530.732  Negative charged surface: 135.02  Volume: 387.375
  Hydrophobic surface: 475.293  Hydrophilic surface: 196.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.