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COMGENEX-ZINC04892378

 MMsINC code: MMs01166414
Type: Neutral
Formula: C19H29Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1CCNC(=O)C(NC(=O)CCCCCN)C(C)C
InChI:   InChI=1/C19H29Cl2N3O2/c1-13(2)18(24-17(25)6-4-3-5-10-22)19(26)23-11-9-14-7-8-15(20)12-16(14)21/h7-8,12-13,18H,3-6,9-11,22H2,1-2H3,(H,23,26)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.366 g/mol  logS: -4.14297  SlogP: 3.31197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319057  Sterimol/B1: 1.97196  Sterimol/B2: 2.92712  Sterimol/B3: 5.22015
  Sterimol/B4: 7.16179  Sterimol/L: 23.7909 
 
 Surface and Volume Properties
  Accessible surface: 717.758  Positive charged surface: 442.145  Negative charged surface: 275.613  Volume: 384.875
  Hydrophobic surface: 550.62  Hydrophilic surface: 167.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01166415
COMGENEX-ZINC04892378