MMsINC Database Search


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MMsINC code: MMs00623763

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(Nc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C16H17NO/c1-12-3-7-14(8-4-12)11-16(18)17-15-9-5-13(2)6-10-15/h3-10H,11H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1935 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.36418	SlogP: 3.48461	Reactive groups: 0

Topological Properties
Globularity: 0.0593116	Sterimol/B1: 2.57686	Sterimol/B2: 3.3826	Sterimol/B3: 4.10557
Sterimol/B4: 5.58566	Sterimol/L: 16.3042

Surface and Volume Properties
Accessible surface: 512.102	Positive charged surface: 315.324	Negative charged surface: 196.778	Volume: 254.125
Hydrophobic surface: 475.644	Hydrophilic surface: 36.458

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.