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PUBCHEM-ZINC02020330

 MMsINC code: MMs02855726
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(C(=O)\C(=C\c1ccccc1)\c1cc(NCC(C)C)ccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C27H34N2O2/c1-19(2)18-28-22-11-7-10-21(15-22)26(14-20-8-5-4-6-9-20)27(30)31-25-16-23-12-13-24(17-25)29(23)3/h4-11,14-15,19,23-25,28H,12-13,16-18H2,1-3H3/b26-14-/t23-,24+,25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.57978  SlogP: 5.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164794  Sterimol/B1: 2.63701  Sterimol/B2: 2.69906  Sterimol/B3: 7.26938
  Sterimol/B4: 9.87757  Sterimol/L: 17.6995 
 
 Surface and Volume Properties
  Accessible surface: 718.068  Positive charged surface: 516.644  Negative charged surface: 201.424  Volume: 435.75
  Hydrophobic surface: 659.449  Hydrophilic surface: 58.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02855727
PUBCHEM-ZINC02020330