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ASINEX-ZINC01750069

 MMsINC code: MMs00256274
Type: Ionized
Formula: C25H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)CC[NH2+]CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C25H28N2O3/c1-29-24-12-11-18(15-25(24)30-2)13-14-26-16-19(28)17-27-22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-12,15,19,26,28H,13-14,16-17H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -4.88561  SlogP: 3.24507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253096  Sterimol/B1: 2.68712  Sterimol/B2: 4.09158  Sterimol/B3: 4.13687
  Sterimol/B4: 7.82114  Sterimol/L: 20.8943 
 
 Surface and Volume Properties
  Accessible surface: 740.344  Positive charged surface: 522.778  Negative charged surface: 205.41  Volume: 416
  Hydrophobic surface: 676.553  Hydrophilic surface: 63.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00256273
ASINEX-ZINC01750069