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CHEMDIV-ZINC04767661

 MMsINC code: MMs00952951
Type: Neutral
Formula: C26H27N5O3
SMILES:   O(C)c1ccc(N2CCN(CC2)CCNC(=O)C=2C=CC=3N(C=2)C(=O)c2c(N=3)cccc
2)cc1
InChI:   InChI=1/C26H27N5O3/c1-34-21-9-7-20(8-10-21)30-16-14-29(15-17-30)13-12-27-25(32)19-6-11-24-28-23-5-3-2-4-22(23)26(33)31(24)18-19/h2-11,18H,12-17H2,1H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.534 g/mol  logS: -5.01371  SlogP: 2.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147266  Sterimol/B1: 2.43007  Sterimol/B2: 3.5771  Sterimol/B3: 4.67491
  Sterimol/B4: 4.96494  Sterimol/L: 27.0926 
 
 Surface and Volume Properties
  Accessible surface: 768.207  Positive charged surface: 518.247  Negative charged surface: 249.96  Volume: 436.125
  Hydrophobic surface: 644.523  Hydrophilic surface: 123.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00952952
CHEMDIV-ZINC04767661