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NCID-ZINC05004789

 MMsINC code: MMs02427037
Type: Neutral
Formula: C24H31N3+2
SMILES:   [NH2+](CC1[NH+](Cc2c1[nH]c1c2cccc1)C1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C24H29N3/c1-3-9-18(10-4-1)15-25-16-23-24-21(20-13-7-8-14-22(20)26-24)17-27(23)19-11-5-2-6-12-19/h1,3-4,7-10,13-14,19,23,25-26H,2,5-6,11-12,15-17H2/p+2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.533 g/mol  logS: -4.77875  SlogP: 3.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104537  Sterimol/B1: 3.69388  Sterimol/B2: 3.71837  Sterimol/B3: 4.09476
  Sterimol/B4: 8.18396  Sterimol/L: 18.1548 
 
 Surface and Volume Properties
  Accessible surface: 684.492  Positive charged surface: 470.909  Negative charged surface: 207.332  Volume: 390.875
  Hydrophobic surface: 635.644  Hydrophilic surface: 48.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs02427038
NCID-ZINC05004789