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NCID-ZINC01639052

 MMsINC code: MMs02281375
Type: Neutral
Formula: C21H34N+
SMILES:   [NH2+]1C2=C(CC(CC2)C)C2=C(CC(CC2)C)C12CCC(CC2)C
InChI:   InChI=1/C21H33N/c1-14-8-10-21(11-9-14)19-13-16(3)4-6-17(19)18-12-15(2)5-7-20(18)22-21/h14-16,22H,4-13H2,1-3H3/p+1/t14-,15-,16-,21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.51 g/mol  logS: -5.49093  SlogP: 4.703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135708  Sterimol/B1: 2.56067  Sterimol/B2: 3.14502  Sterimol/B3: 4.63433
  Sterimol/B4: 9.0648  Sterimol/L: 14.1187 
 
 Surface and Volume Properties
  Accessible surface: 561.107  Positive charged surface: 456.964  Negative charged surface: 104.142  Volume: 342
  Hydrophobic surface: 485.6  Hydrophilic surface: 75.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02281376
NCID-ZINC01639052