MMsINC Database Search


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MMsINC code: MMs00583475

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(N(Cc1ccccc1)C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1402 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.66684	SlogP: 3.53362	Reactive groups: 0

Topological Properties
Globularity: 0.1062	Sterimol/B1: 2.39038	Sterimol/B2: 3.41148	Sterimol/B3: 4.20215
Sterimol/B4: 6.74001	Sterimol/L: 13.2846

Surface and Volume Properties
Accessible surface: 482.459	Positive charged surface: 297.073	Negative charged surface: 185.386	Volume: 254.125
Hydrophobic surface: 448.584	Hydrophilic surface: 33.875

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.