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CHEMDIV-ZINC06785473

 MMsINC code: MMs01023312
Type: Neutral
Formula: C21H32N4O2
SMILES:   O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)NCCN1CCCCCC1
InChI:   InChI=1/C21H32N4O2/c1-15(2)13-19-21(27)24-18-14-16(7-8-17(18)23-19)20(26)22-9-12-25-10-5-3-4-6-11-25/h7-8,14-15,19,23H,3-6,9-13H2,1-2H3,(H,22,26)(H,24,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.513 g/mol  logS: -4.09163  SlogP: 3.0711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408305  Sterimol/B1: 2.29505  Sterimol/B2: 2.4811  Sterimol/B3: 5.22222
  Sterimol/B4: 6.98336  Sterimol/L: 20.8034 
 
 Surface and Volume Properties
  Accessible surface: 678.594  Positive charged surface: 491.711  Negative charged surface: 186.883  Volume: 378
  Hydrophobic surface: 506.389  Hydrophilic surface: 172.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01023313
CHEMDIV-ZINC06785473