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PEAKDALE-ZINC01736495

 MMsINC code: MMs02614115
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C1N(C)C(=O)N(Cc2cc(cc(c2)C)C)C(NCCCN(C)C)=C1
InChI:   InChI=1/C19H28N4O2/c1-14-9-15(2)11-16(10-14)13-23-17(20-7-6-8-21(3)4)12-18(24)22(5)19(23)25/h9-12,20H,6-8,13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -3.13817  SlogP: 2.34654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107302  Sterimol/B1: 2.38207  Sterimol/B2: 2.40128  Sterimol/B3: 5.29493
  Sterimol/B4: 10.5307  Sterimol/L: 16.9087 
 
 Surface and Volume Properties
  Accessible surface: 643.452  Positive charged surface: 489.6  Negative charged surface: 153.852  Volume: 356.375
  Hydrophobic surface: 551.253  Hydrophilic surface: 92.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02614116
PEAKDALE-ZINC01736495