MMsINC Database Search


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MMsINC code: MMs02348116

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

Oc1ccccc1\C=N\C(C)c1ccc(cc1)C

InChI:

InChI=1/C16H17NO/c1-12-7-9-14(10-8-12)13(2)17-11-15-5-3-4-6-16(15)18/h3-11,13,18H,1-2H3/b17-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.608 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.69284	SlogP: 3.97622	Reactive groups: 0

Topological Properties
Globularity: 0.111893	Sterimol/B1: 2.1767	Sterimol/B2: 2.9855	Sterimol/B3: 4.4424
Sterimol/B4: 6.39405	Sterimol/L: 15.0011

Surface and Volume Properties
Accessible surface: 502.617	Positive charged surface: 307.773	Negative charged surface: 194.843	Volume: 256.25
Hydrophobic surface: 440.66	Hydrophilic surface: 61.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.