MMsINC Database Search


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MMsINC code: MMs02671546

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(N)c1c2CCCCc2nc2c1cccc2C

InChI:

InChI=1/C15H16N2O/c1-9-5-4-7-11-13(15(16)18)10-6-2-3-8-12(10)17-14(9)11/h4-5,7H,2-3,6,8H2,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0589 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.47482	SlogP: 2.52086	Reactive groups: 0

Topological Properties
Globularity: 0.065357	Sterimol/B1: 2.0759	Sterimol/B2: 2.87948	Sterimol/B3: 3.25585
Sterimol/B4: 8.09599	Sterimol/L: 12.3651

Surface and Volume Properties
Accessible surface: 454.039	Positive charged surface: 303.003	Negative charged surface: 146.411	Volume: 239.875
Hydrophobic surface: 356.112	Hydrophilic surface: 97.927

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.