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CHEMDIV-ZINC05152019

 MMsINC code: MMs00993153
Type: Neutral
Formula: C26H35N5O
SMILES:   O=C(NCCCN1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C
InChI:   InChI=1/C26H35N5O/c1-18-8-10-22(11-9-18)31-26-25(21(4)29-31)19(2)23(20(3)28-26)12-13-24(32)27-14-7-17-30-15-5-6-16-30/h8-11H,5-7,12-17H2,1-4H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.6 g/mol  logS: -5.68057  SlogP: 4.18885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470156  Sterimol/B1: 2.44599  Sterimol/B2: 3.42191  Sterimol/B3: 5.35853
  Sterimol/B4: 9.12286  Sterimol/L: 24.662 
 
 Surface and Volume Properties
  Accessible surface: 813.671  Positive charged surface: 563.896  Negative charged surface: 243.523  Volume: 449.625
  Hydrophobic surface: 746.095  Hydrophilic surface: 67.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs00993154
CHEMDIV-ZINC05152019