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NCID-ZINC05891067

 MMsINC code: MMs02510669
Type: Neutral
Formula: C28H32N8O2
SMILES:   O=C(NCCCN1CCN(CC1)CCCNC(=O)c1nc2c(nc1)cccc2)c1nc2c(nc1)cccc2
InChI:   InChI=1/C28H32N8O2/c37-27(25-19-31-21-7-1-3-9-23(21)33-25)29-11-5-13-35-15-17-36(18-16-35)14-6-12-30-28(38)26-20-32-22-8-2-4-10-24(22)34-26/h1-4,7-10,19-20H,5-6,11-18H2,(H,29,37)(H,30,38)

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Potential Energy
Epot(MMFF94)=157.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.618 g/mol  logS: -2.72388  SlogP: 2.1306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388938  Sterimol/B1: 2.29  Sterimol/B2: 2.86278  Sterimol/B3: 5.80654
  Sterimol/B4: 10.9148  Sterimol/L: 25.4959 
 
 Surface and Volume Properties
  Accessible surface: 891.698  Positive charged surface: 645.928  Negative charged surface: 245.77  Volume: 491.25
  Hydrophobic surface: 707.04  Hydrophilic surface: 184.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02510670
NCID-ZINC05891067