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CHEMDIV-ZINC06802305

 MMsINC code: MMs01029354
Type: Ionized
Formula: C24H30N5O2+
SMILES:   O=C1N(N=C(c2c1cccc2)Cc1ccncc1)CC(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C24H29N5O2/c1-18-6-4-5-14-28(18)15-13-26-23(30)17-29-24(31)21-8-3-2-7-20(21)22(27-29)16-19-9-11-25-12-10-19/h2-3,7-12,18H,4-6,13-17H2,1H3,(H,26,30)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.537 g/mol  logS: -3.78412  SlogP: 1.05767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853994  Sterimol/B1: 2.91465  Sterimol/B2: 5.20717  Sterimol/B3: 5.63371
  Sterimol/B4: 8.49007  Sterimol/L: 17.1777 
 
 Surface and Volume Properties
  Accessible surface: 729.392  Positive charged surface: 545.47  Negative charged surface: 183.922  Volume: 418.125
  Hydrophobic surface: 609.127  Hydrophilic surface: 120.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs01029353
CHEMDIV-ZINC06802305