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CHEMDIV-ZINC06737909

 MMsINC code: MMs01006180
Type: Neutral
Formula: C24H28N4O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC(C)C)cc2N1CCN(CC1)CCO
InChI:   InChI=1/C24H28N4O3/c1-15(2)14-25-18-13-19(28-9-7-27(8-10-28)11-12-29)22-21-20(18)23(30)16-5-3-4-6-17(16)24(21)31-26-22/h3-6,13,15,25,29H,7-12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=225.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.99921  SlogP: 3.2214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493415  Sterimol/B1: 2.86945  Sterimol/B2: 3.11678  Sterimol/B3: 4.40248
  Sterimol/B4: 10.5642  Sterimol/L: 18.8232 
 
 Surface and Volume Properties
  Accessible surface: 712.562  Positive charged surface: 508.751  Negative charged surface: 197.852  Volume: 405.25
  Hydrophobic surface: 542.321  Hydrophilic surface: 170.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01006181
CHEMDIV-ZINC06737909