MMsINC Database Search


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MMsINC code: MMs02993655

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ccccc1C(C)C)c1cccnc1

InChI:

InChI=1/C16H18N2O/c1-12(2)15-8-4-3-6-13(15)11-18-16(19)14-7-5-9-17-10-14/h3-10,12H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8974 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -3.54513	SlogP: 3.4014	Reactive groups: 0

Topological Properties
Globularity: 0.150022	Sterimol/B1: 2.47649	Sterimol/B2: 2.94561	Sterimol/B3: 4.85966
Sterimol/B4: 7.13217	Sterimol/L: 14.2008

Surface and Volume Properties
Accessible surface: 498.988	Positive charged surface: 317.478	Negative charged surface: 181.51	Volume: 264.125
Hydrophobic surface: 401.041	Hydrophilic surface: 97.947

Pharmacophoric Properties
Hydrogen bond donors: 1	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.