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PUBCHEM-ZINC03871333

 MMsINC code: MMs03080391
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C(NCCNc1ccncc1)C1N(CCC1)C(=O)C(N)Cc1ccccc1
InChI:   InChI=1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -2.23546  SlogP: 1.17067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03744  Sterimol/B1: 2.63232  Sterimol/B2: 3.24411  Sterimol/B3: 5.23552
  Sterimol/B4: 6.9826  Sterimol/L: 21.7147 
 
 Surface and Volume Properties
  Accessible surface: 690.76  Positive charged surface: 486.457  Negative charged surface: 204.303  Volume: 380.875
  Hydrophobic surface: 555.34  Hydrophilic surface: 135.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03080392
PUBCHEM-ZINC03871333