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CHEMDIV-ZINC06737861

 MMsINC code: MMs01006124
Type: Ionized
Formula: C24H29N4O2+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCC[NH+]1CC(CCC1)C)cc2N(C)C
InChI:   InChI=1/C24H28N4O2/c1-15-7-6-11-28(14-15)12-10-25-18-13-19(27(2)3)22-21-20(18)23(29)16-8-4-5-9-17(16)24(21)30-26-22/h4-5,8-9,13,15,25H,6-7,10-12,14H2,1-3H3/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=123.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.25369  SlogP: 2.8319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028847  Sterimol/B1: 2.38045  Sterimol/B2: 4.68602  Sterimol/B3: 5.20086
  Sterimol/B4: 8.99443  Sterimol/L: 18.6862 
 
 Surface and Volume Properties
  Accessible surface: 701.279  Positive charged surface: 535.907  Negative charged surface: 160.091  Volume: 404.625
  Hydrophobic surface: 599.601  Hydrophilic surface: 101.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01006123
CHEMDIV-ZINC06737861