MMsINC Database Search


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MMsINC code: MMs00587968

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccccc1C

InChI:

InChI=1/C16H17NO/c1-11-8-12(2)10-14(9-11)17-16(18)15-7-5-4-6-13(15)3/h4-10H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7943 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.77663	SlogP: 3.86416	Reactive groups: 0

Topological Properties
Globularity: 0.0458504	Sterimol/B1: 2.11166	Sterimol/B2: 2.80566	Sterimol/B3: 4.31599
Sterimol/B4: 6.20201	Sterimol/L: 14.5776

Surface and Volume Properties
Accessible surface: 487.611	Positive charged surface: 293.611	Negative charged surface: 194	Volume: 252.5
Hydrophobic surface: 463.737	Hydrophilic surface: 23.874

Pharmacophoric Properties
Hydrogen bond donors: 1	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.