MMsINC Database Search


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MMsINC code: MMs02321500

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(C)c1ccc(cc1)-c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6227 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -4.05094	SlogP: 3.6222	Reactive groups: 0

Topological Properties
Globularity: 0.00798824	Sterimol/B1: 2.51031	Sterimol/B2: 2.51638	Sterimol/B3: 2.88124
Sterimol/B4: 4.78429	Sterimol/L: 16.4733

Surface and Volume Properties
Accessible surface: 487.649	Positive charged surface: 301.148	Negative charged surface: 175.429	Volume: 254.375
Hydrophobic surface: 447.232	Hydrophilic surface: 40.417

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.