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ENAMINE-ZINC01195615

 MMsINC code: MMs01238984
Type: Neutral
Formula: C22H27N3O3
SMILES:   Oc1c(cc(cc1C(C)(C)C)Cn1nc2c(cc([N+](=O)[O-])cc2)c1)C(C)(C)C
InChI:   InChI=1/C22H27N3O3/c1-21(2,3)17-9-14(10-18(20(17)26)22(4,5)6)12-24-13-15-11-16(25(27)28)7-8-19(15)23-24/h7-11,13,26H,12H2,1-6H3

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Potential Energy
Epot(MMFF94)=153.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -7.17005  SlogP: 5.5598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137626  Sterimol/B1: 2.41361  Sterimol/B2: 3.94437  Sterimol/B3: 4.4641
  Sterimol/B4: 9.74213  Sterimol/L: 16.0264 
 
 Surface and Volume Properties
  Accessible surface: 654.459  Positive charged surface: 378.32  Negative charged surface: 270.66  Volume: 375.5
  Hydrophobic surface: 418.328  Hydrophilic surface: 236.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.