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CHEMDIV-ZINC04034469

 MMsINC code: MMs00923229
Type: Ionized
Formula: C26H29ClN5O2+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCNC(=O)C=2c3c(n(c4c3cccc4)C)C(=O)N(C=2
)C)ccc1
InChI:   InChI=1/C26H28ClN5O2/c1-29-17-21(23-20-8-3-4-9-22(20)30(2)24(23)26(29)34)25(33)28-10-11-31-12-14-32(15-13-31)19-7-5-6-18(27)16-19/h3-9,16-17H,10-15H2,1-2H3,(H,28,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.004 g/mol  logS: -4.81736  SlogP: 2.1387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408202  Sterimol/B1: 1.969  Sterimol/B2: 4.03721  Sterimol/B3: 4.30988
  Sterimol/B4: 10.7592  Sterimol/L: 22.107 
 
 Surface and Volume Properties
  Accessible surface: 782.424  Positive charged surface: 509.584  Negative charged surface: 268.14  Volume: 464
  Hydrophobic surface: 673.251  Hydrophilic surface: 109.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00923228
CHEMDIV-ZINC04034469