MMsINC Database Search


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MMsINC code: MMs00059735

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(N(Cc1ccccc1)CC)c1cccnc1

InChI:

InChI=1/C15H16N2O/c1-2-17(12-13-7-4-3-5-8-13)15(18)14-9-6-10-16-11-14/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0342 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.26199	SlogP: 3.0103	Reactive groups: 0

Topological Properties
Globularity: 0.113067	Sterimol/B1: 2.22755	Sterimol/B2: 3.51053	Sterimol/B3: 3.75958
Sterimol/B4: 7.10097	Sterimol/L: 13.6102

Surface and Volume Properties
Accessible surface: 459.59	Positive charged surface: 304.328	Negative charged surface: 155.262	Volume: 246
Hydrophobic surface: 394.029	Hydrophilic surface: 65.561

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.