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ANALYTICONDISCOVERY-ZINC08298276

 MMsINC code: MMs00040262
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+/m1/s1

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Potential Energy
Epot(MMFF94)=97.3556 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: 0.069374  Sterimol/B1: 3.07419  Sterimol/B2: 3.26024  Sterimol/B3: 5.00399
  Sterimol/B4: 8.22583  Sterimol/L: 19.5834 
 
 Surface and Volume Properties
  Accessible surface: 706.795  Positive charged surface: 542.353  Negative charged surface: 164.441  Volume: 388.25
  Hydrophobic surface: 601.072  Hydrophilic surface: 105.723
 
 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


MMs00040263
ANALYTICONDISCOVERY-ZINC08298276