MMsINC Database Search


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MMsINC code: MMs01730915

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)C

InChI:

InChI=1/C16H15NO/c1-12(18)17-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)17/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.363 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.5311	SlogP: 3.46974	Reactive groups: 0

Topological Properties
Globularity: 0.200706	Sterimol/B1: 2.11297	Sterimol/B2: 2.42002	Sterimol/B3: 4.68252
Sterimol/B4: 6.92513	Sterimol/L: 12.0853

Surface and Volume Properties
Accessible surface: 439.172	Positive charged surface: 251.332	Negative charged surface: 187.84	Volume: 239.5
Hydrophobic surface: 408.601	Hydrophilic surface: 30.571

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.