MMsINC Database Search


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MMsINC code: MMs02864753

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(C(C(C)C)c1ncccc1)c1ccncc1

InChI:

InChI=1/C15H16N2O/c1-11(2)14(13-5-3-4-8-17-13)15(18)12-6-9-16-10-7-12/h3-11,14H,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5756 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.38801	SlogP: 3.0991	Reactive groups: 0

Topological Properties
Globularity: 0.156756	Sterimol/B1: 2.46546	Sterimol/B2: 3.34835	Sterimol/B3: 3.64206
Sterimol/B4: 6.31476	Sterimol/L: 13.1259

Surface and Volume Properties
Accessible surface: 458.045	Positive charged surface: 312.664	Negative charged surface: 145.381	Volume: 245
Hydrophobic surface: 374.65	Hydrophilic surface: 83.395

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