MMsINC Database Search


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MMsINC code: MMs00608191

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ccncc1)CC(C)c1ccccc1

InChI:

InChI=1/C15H16N2O/c1-12(13-5-3-2-4-6-13)11-15(18)17-14-7-9-16-10-8-14/h2-10,12H,11H2,1H3,(H,16,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6992 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.55534	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.0667275	Sterimol/B1: 2.2266	Sterimol/B2: 3.44547	Sterimol/B3: 4.06872
Sterimol/B4: 5.88169	Sterimol/L: 15.8405

Surface and Volume Properties
Accessible surface: 487.837	Positive charged surface: 323.151	Negative charged surface: 164.686	Volume: 246.125
Hydrophobic surface: 414.193	Hydrophilic surface: 73.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.