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CHEMDIV-ZINC06737909

 MMsINC code: MMs01006181
Type: Ionized
Formula: C24H29N4O3+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC(C)C)cc2N1CC[NH+](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/p+1

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Potential Energy
Epot(MMFF94)=145.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -4.97482  SlogP: 1.8043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438451  Sterimol/B1: 2.95404  Sterimol/B2: 3.66886  Sterimol/B3: 4.23956
  Sterimol/B4: 11.7488  Sterimol/L: 17.4847 
 
 Surface and Volume Properties
  Accessible surface: 708.79  Positive charged surface: 528.225  Negative charged surface: 175.094  Volume: 412.875
  Hydrophobic surface: 540.022  Hydrophilic surface: 168.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01006180
CHEMDIV-ZINC06737909