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NCID-ZINC05549525

 MMsINC code: MMs02474031
Type: Neutral
Formula: C21H23N5O
SMILES:   O(C)c1cc2C3=NCCN(c4c3c3n(-c2cc1)cnc3cc4)CCN(C)C
InChI:   InChI=1/C21H23N5O/c1-24(2)10-11-25-9-8-22-20-15-12-14(27-3)4-6-17(15)26-13-23-16-5-7-18(25)19(20)21(16)26/h4-7,12-13H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.449 g/mol  logS: -4.06905  SlogP: 2.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498857  Sterimol/B1: 3.61046  Sterimol/B2: 3.78203  Sterimol/B3: 3.96094
  Sterimol/B4: 6.89242  Sterimol/L: 17.7116 
 
 Surface and Volume Properties
  Accessible surface: 593.494  Positive charged surface: 475.071  Negative charged surface: 118.422  Volume: 351.25
  Hydrophobic surface: 527.702  Hydrophilic surface: 65.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02474032
NCID-ZINC05549525