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CHEMDIV-ZINC06920029

 MMsINC code: MMs01063080
Type: Neutral
Formula: C19H28N4O2
SMILES:   O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCCN1CCCCC1C
InChI:   InChI=1/C19H28N4O2/c1-14-6-3-4-10-23(14)11-5-9-20-19(25)15-7-8-17-16(12-15)21-18(24)13-22(17)2/h7-8,12,14H,3-6,9-11,13H2,1-2H3,(H,20,25)(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.459 g/mol  logS: -2.99037  SlogP: 2.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345633  Sterimol/B1: 2.43984  Sterimol/B2: 2.47243  Sterimol/B3: 4.73439
  Sterimol/B4: 6.07586  Sterimol/L: 19.6118 
 
 Surface and Volume Properties
  Accessible surface: 637.827  Positive charged surface: 483.484  Negative charged surface: 154.343  Volume: 345.5
  Hydrophobic surface: 492.829  Hydrophilic surface: 144.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01063081
CHEMDIV-ZINC06920029