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PUBCHEM-ZINC03736474

 MMsINC code: MMs03063960
Type: Ionized
Formula: C27H29N2O+
SMILES:   O(Cc1ccccc1)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H28N2O/c1-18(2)20-8-10-21(11-9-20)26-27-23(14-15-28-26)24-16-22(12-13-25(24)29-27)30-17-19-6-4-3-5-7-19/h3-13,16,18,26,28-29H,14-15,17H2,1-2H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.542 g/mol  logS: -6.81822  SlogP: 5.44107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517424  Sterimol/B1: 2.12918  Sterimol/B2: 3.78842  Sterimol/B3: 4.23274
  Sterimol/B4: 9.21802  Sterimol/L: 21.8939 
 
 Surface and Volume Properties
  Accessible surface: 731.222  Positive charged surface: 495.23  Negative charged surface: 230.635  Volume: 419.125
  Hydrophobic surface: 632.91  Hydrophilic surface: 98.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03063959
PUBCHEM-ZINC03736474