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ANALYTICONDISCOVERY-ZINC05413090

 MMsINC code: MMs00036623
Type: Neutral
Formula: C18H25N5O2
SMILES:   O1C2C(OCC2n2nnc(c2)CN(C)C)C(NCc2ccccc2)C1
InChI:   InChI=1/C18H25N5O2/c1-22(2)9-14-10-23(21-20-14)16-12-25-17-15(11-24-18(16)17)19-8-13-6-4-3-5-7-13/h3-7,10,15-19H,8-9,11-12H2,1-2H3/t15-,16-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=94.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.431 g/mol  logS: -1.37736  SlogP: 1.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548298  Sterimol/B1: 3.61681  Sterimol/B2: 4.16465  Sterimol/B3: 4.70704
  Sterimol/B4: 4.90122  Sterimol/L: 18.4925 
 
 Surface and Volume Properties
  Accessible surface: 631.859  Positive charged surface: 468.521  Negative charged surface: 163.338  Volume: 340
  Hydrophobic surface: 526.905  Hydrophilic surface: 104.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00036624
ANALYTICONDISCOVERY-ZINC05413090