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COMGENEX-ZINC06708265

 MMsINC code: MMs01189976
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1CCCC1CNC(=O)c1cc(NC=2C(=O)N(N=CC=2Oc2ccccc2)C)ccc1
InChI:   InChI=1/C23H24N4O4/c1-27-23(29)21(20(15-25-27)31-18-9-3-2-4-10-18)26-17-8-5-7-16(13-17)22(28)24-14-19-11-6-12-30-19/h2-5,7-10,13,15,19,26H,6,11-12,14H2,1H3,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.86726  SlogP: 2.7557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060802  Sterimol/B1: 2.14762  Sterimol/B2: 3.92788  Sterimol/B3: 4.3301
  Sterimol/B4: 11.0828  Sterimol/L: 18.9193 
 
 Surface and Volume Properties
  Accessible surface: 721.099  Positive charged surface: 498.242  Negative charged surface: 222.857  Volume: 398.25
  Hydrophobic surface: 595.163  Hydrophilic surface: 125.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.