MMsINC Database Search


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MMsINC code: MMs00603210

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1cc(ccc1)C

InChI:

InChI=1/C16H17NO/c1-11-5-4-6-14(8-11)16(18)17-15-9-12(2)7-13(3)10-15/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)=68.3736 kcal/mol

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

Topological Properties
Globularity: 0.0267354	Sterimol/B1: 2.25813	Sterimol/B2: 3.58344	Sterimol/B3: 3.64575
Sterimol/B4: 5.59221	Sterimol/L: 15.041

Surface and Volume Properties
Accessible surface: 502.502	Positive charged surface: 296.568	Negative charged surface: 205.934	Volume: 253.625
Hydrophobic surface: 465.712	Hydrophilic surface: 36.79

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.