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CHEMDIV-ZINC04142806

 MMsINC code: MMs00929055
Type: Ionized
Formula: C23H38N3O2+
SMILES:   O=C1N(Cc2ccc(cc2)C)C(CC1)C(=O)NCC[NH+](CC(C)C)CC(C)C
InChI:   InChI=1/C23H37N3O2/c1-17(2)14-25(15-18(3)4)13-12-24-23(28)21-10-11-22(27)26(21)16-20-8-6-19(5)7-9-20/h6-9,17-18,21H,10-16H2,1-5H3,(H,24,28)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -3.63904  SlogP: 2.06552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983486  Sterimol/B1: 2.12113  Sterimol/B2: 3.07939  Sterimol/B3: 4.40609
  Sterimol/B4: 10.8457  Sterimol/L: 14.938 
 
 Surface and Volume Properties
  Accessible surface: 716.357  Positive charged surface: 511.093  Negative charged surface: 205.265  Volume: 426
  Hydrophobic surface: 562.893  Hydrophilic surface: 153.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00929054
CHEMDIV-ZINC04142806