MMsINC Database Search


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MMsINC code: MMs02248833

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

OC(c1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C15H17NO/c1-16(2)14-10-8-13(9-11-14)15(17)12-6-4-3-5-7-12/h3-11,15,17H,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2725 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.85121	SlogP: 2.9298	Reactive groups: 0

Topological Properties
Globularity: 0.127147	Sterimol/B1: 2.45675	Sterimol/B2: 3.3379	Sterimol/B3: 4.83488
Sterimol/B4: 4.85321	Sterimol/L: 13.4427

Surface and Volume Properties
Accessible surface: 465.648	Positive charged surface: 307.222	Negative charged surface: 158.426	Volume: 240.875
Hydrophobic surface: 426.42	Hydrophilic surface: 39.228

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