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PUBCHEM-ZINC03737861

 MMsINC code: MMs03064940
Type: Ionized
Formula: C23H29N2O2+
SMILES:   O(CC)c1cc(CC)c(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(OCC)cc1
InChI:   InChI=1/C23H28N2O2/c1-4-15-13-16(26-5-2)7-9-18(15)22-23-19(11-12-24-22)20-14-17(27-6-3)8-10-21(20)25-23/h7-10,13-14,22,24-25H,4-6,11-12H2,1-3H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.497 g/mol  logS: -5.2399  SlogP: 3.83204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110959  Sterimol/B1: 2.08349  Sterimol/B2: 3.2936  Sterimol/B3: 7.13127
  Sterimol/B4: 8.2175  Sterimol/L: 19.4667 
 
 Surface and Volume Properties
  Accessible surface: 684.838  Positive charged surface: 501.815  Negative charged surface: 178.456  Volume: 384
  Hydrophobic surface: 561.32  Hydrophilic surface: 123.518
 
 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:


MMs03064939
PUBCHEM-ZINC03737861