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COMGENEX-ZINC00740237

 MMsINC code: MMs01126320
Type: Neutral
Formula: C23H27N5O3
SMILES:   O(C)c1cc(NC(=O)N2CCN(CC2)C(C)C2=Nc3c(cccc3)C(=O)N2C)ccc1
InChI:   InChI=1/C23H27N5O3/c1-16(21-25-20-10-5-4-9-19(20)22(29)26(21)2)27-11-13-28(14-12-27)23(30)24-17-7-6-8-18(15-17)31-3/h4-10,15-16H,11-14H2,1-3H3,(H,24,30)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=113.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -4.24144  SlogP: 3.049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063311  Sterimol/B1: 2.06597  Sterimol/B2: 4.18674  Sterimol/B3: 6.60692
  Sterimol/B4: 6.80825  Sterimol/L: 19.2575 
 
 Surface and Volume Properties
  Accessible surface: 707.499  Positive charged surface: 500.018  Negative charged surface: 207.481  Volume: 405.25
  Hydrophobic surface: 603.057  Hydrophilic surface: 104.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01126321
COMGENEX-ZINC00740237