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COMGENEX-ZINC04382633

 MMsINC code: MMs01135947
Type: Neutral
Formula: C24H28N3O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CCC(CC1)C)c1n2c([nH+]c1)C=C(C=C2)C
InChI:   InChI=1/C24H27N3O3/c1-16-5-8-26(9-6-16)24(28)13-19(18-3-4-21-22(12-18)30-15-29-21)20-14-25-23-11-17(2)7-10-27(20)23/h3-4,7,10-12,14,16,19H,5-6,8-9,13,15H2,1-2H3/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=58.0501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -3.92511  SlogP: 3.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115269  Sterimol/B1: 2.14765  Sterimol/B2: 2.86402  Sterimol/B3: 5.51604
  Sterimol/B4: 11.0571  Sterimol/L: 17.8116 
 
 Surface and Volume Properties
  Accessible surface: 694.823  Positive charged surface: 526.748  Negative charged surface: 168.074  Volume: 404.125
  Hydrophobic surface: 535.764  Hydrophilic surface: 159.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01135948
COMGENEX-ZINC04382633