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ANALYTICONDISCOVERY-ZINC04260050

 MMsINC code: MMs00034223
Type: Neutral
Formula: C17H21ClN4O3
SMILES:   Clc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)CCN)C1=O
InChI:   InChI=1/C17H21ClN4O3/c18-12-3-1-11(2-4-12)9-13-17(25)22-8-7-21(15(23)5-6-19)10-14(22)16(24)20-13/h1-4,13-14H,5-10,19H2,(H,20,24)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.833 g/mol  logS: -2.33089  SlogP: -0.23093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403366  Sterimol/B1: 3.22263  Sterimol/B2: 3.59223  Sterimol/B3: 3.92262
  Sterimol/B4: 5.32647  Sterimol/L: 19.425 
 
 Surface and Volume Properties
  Accessible surface: 594.052  Positive charged surface: 365.866  Negative charged surface: 228.186  Volume: 326.875
  Hydrophobic surface: 404.643  Hydrophilic surface: 189.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00034224
ANALYTICONDISCOVERY-ZINC04260050