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CHEMBLOCK-ZINC04112521

 MMsINC code: MMs00542383
Type: Neutral
Formula: C22H36N4O2
SMILES:   O=C(N)C1(N2CCCCC2)CCN(CC1)C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H36N4O2/c23-19(27)22(26-6-2-1-3-7-26)4-8-25(9-5-22)20(28)24-21-13-16-10-17(14-21)12-18(11-16)15-21/h16-18H,1-15H2,(H2,23,27)(H,24,28)/t16-,17+,18-,21-

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Potential Energy
Epot(MMFF94)=70.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -3.8078  SlogP: 2.4706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832193  Sterimol/B1: 2.28205  Sterimol/B2: 3.68473  Sterimol/B3: 3.89487
  Sterimol/B4: 7.18875  Sterimol/L: 17.091 
 
 Surface and Volume Properties
  Accessible surface: 624.415  Positive charged surface: 512.364  Negative charged surface: 112.05  Volume: 383.75
  Hydrophobic surface: 534.57  Hydrophilic surface: 89.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00542384
CHEMBLOCK-ZINC04112521