MMsINC Database Search


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MMsINC code: MMs02219035

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(C(N(C)C)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H19NO/c1-17(2)16(18-3,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.336 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.22283	SlogP: 3.4072	Reactive groups: 0

Topological Properties
Globularity: 0.34939	Sterimol/B1: 2.34785	Sterimol/B2: 3.83865	Sterimol/B3: 4.6467
Sterimol/B4: 7.47386	Sterimol/L: 11.9729

Surface and Volume Properties
Accessible surface: 454.827	Positive charged surface: 327.384	Negative charged surface: 127.442	Volume: 256.875
Hydrophobic surface: 451.813	Hydrophilic surface: 3.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.