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ANALYTICONDISCOVERY-ZINC05439801

 MMsINC code: MMs00038350
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C1N2C(C3CC(CN(C3)C3CCN(CC3)C)C2)=C(C=C1)\C=C\C
InChI:   InChI=1/C20H29N3O/c1-3-4-16-5-6-19(24)23-13-15-11-17(20(16)23)14-22(12-15)18-7-9-21(2)10-8-18/h3-6,15,17-18H,7-14H2,1-2H3/b4-3+/t15-,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -2.71324  SlogP: 2.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23142  Sterimol/B1: 2.31902  Sterimol/B2: 3.08507  Sterimol/B3: 6.22397
  Sterimol/B4: 9.44164  Sterimol/L: 12.9526 
 
 Surface and Volume Properties
  Accessible surface: 572.155  Positive charged surface: 442.075  Negative charged surface: 127.313  Volume: 339.125
  Hydrophobic surface: 516.465  Hydrophilic surface: 55.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00038351
ANALYTICONDISCOVERY-ZINC05439801