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ANALYTICONDISCOVERY-ZINC08298274

 MMsINC code: MMs00040260
Type: Neutral
Formula: C21H29N5O3
SMILES:   O(C)c1ccccc1CNC(=O)C1C2CC(N(C1)CC2)Cn1nnc(c1)COC
InChI:   InChI=1/C21H29N5O3/c1-28-14-17-11-26(24-23-17)12-18-9-15-7-8-25(18)13-19(15)21(27)22-10-16-5-3-4-6-20(16)29-2/h3-6,11,15,18-19H,7-10,12-14H2,1-2H3,(H,22,27)/t15-,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=96.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.495 g/mol  logS: -1.92708  SlogP: 2.2591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116781  Sterimol/B1: 2.08743  Sterimol/B2: 3.12747  Sterimol/B3: 4.95452
  Sterimol/B4: 11.8784  Sterimol/L: 15.4264 
 
 Surface and Volume Properties
  Accessible surface: 687.795  Positive charged surface: 530.3  Negative charged surface: 157.495  Volume: 389.5
  Hydrophobic surface: 582.761  Hydrophilic surface: 105.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00040261
ANALYTICONDISCOVERY-ZINC08298274