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PUBCHEM-ZINC05032481

 MMsINC code: MMs03191082
Type: Ionized
Formula: C27H29N2+
SMILES:   [NH+]1(C2CCCc3c2n(CCC1)c1c3cc(cc1)C)Cc1cc2c(cc1)cccc2
InChI:   InChI=1/C27H28N2/c1-19-10-13-25-24(16-19)23-8-4-9-26-27(23)29(25)15-5-14-28(26)18-20-11-12-21-6-2-3-7-22(21)17-20/h2-3,6-7,10-13,16-17,26H,4-5,8-9,14-15,18H2,1H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.543 g/mol  logS: -6.62649  SlogP: 5.59739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126453  Sterimol/B1: 2.89694  Sterimol/B2: 3.04439  Sterimol/B3: 6.00198
  Sterimol/B4: 7.64479  Sterimol/L: 18.3461 
 
 Surface and Volume Properties
  Accessible surface: 661.041  Positive charged surface: 439.499  Negative charged surface: 207.268  Volume: 403.5
  Hydrophobic surface: 649.94  Hydrophilic surface: 11.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03191081
PUBCHEM-ZINC05032481