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CHEMDIV-ZINC04669113

 MMsINC code: MMs00940753
Type: Neutral
Formula: C23H27N5O
SMILES:   O=C(NCCCN1CCN(CC1)C)c1cc(nc2c1cccc2)-c1ccncc1
InChI:   InChI=1/C23H27N5O/c1-27-13-15-28(16-14-27)12-4-9-25-23(29)20-17-22(18-7-10-24-11-8-18)26-21-6-3-2-5-19(20)21/h2-3,5-8,10-11,17H,4,9,12-16H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -3.40298  SlogP: 2.6641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189724  Sterimol/B1: 2.77063  Sterimol/B2: 3.63093  Sterimol/B3: 5.70789
  Sterimol/B4: 7.68892  Sterimol/L: 19.485 
 
 Surface and Volume Properties
  Accessible surface: 708.036  Positive charged surface: 540.182  Negative charged surface: 157.349  Volume: 392.5
  Hydrophobic surface: 631.212  Hydrophilic surface: 76.824
 
 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: 1
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Ions/Tautomers related molecules


MMs00940754
CHEMDIV-ZINC04669113