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NCID-ZINC05850652

 MMsINC code: MMs02507795
Type: Neutral
Formula: C23H32N2O3
SMILES:   O(C)c1cc2CCC3C4CC(=O)N(CCN(C)C)C(=O)C4(CCC3c2cc1)C
InChI:   InChI=1/C23H32N2O3/c1-23-10-9-18-17-8-6-16(28-4)13-15(17)5-7-19(18)20(23)14-21(26)25(22(23)27)12-11-24(2)3/h6,8,13,18-20H,5,7,9-12,14H2,1-4H3/t18-,19+,20+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.52 g/mol  logS: -4.34357  SlogP: 3.07797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143449  Sterimol/B1: 2.48172  Sterimol/B2: 3.3054  Sterimol/B3: 4.94756
  Sterimol/B4: 10.1953  Sterimol/L: 14.6195 
 
 Surface and Volume Properties
  Accessible surface: 603.279  Positive charged surface: 464.497  Negative charged surface: 138.783  Volume: 377.125
  Hydrophobic surface: 526.357  Hydrophilic surface: 76.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02507796
NCID-ZINC05850652