MMsINC Database Search


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MMsINC code: MMs02746744

Type: Neutral
Formula: C₁₅H₁₇NO

SMILES:

OC(c1ccccc1N(C)C)c1ccccc1

InChI:

InChI=1/C15H17NO/c1-16(2)14-11-7-6-10-13(14)15(17)12-8-4-3-5-9-12/h3-11,15,17H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.729 kcal/mol

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

Topological Properties
Globularity: 0.210798	Sterimol/B1: 2.88681	Sterimol/B2: 2.95548	Sterimol/B3: 4.44462
Sterimol/B4: 6.9906	Sterimol/L: 11.1147

Surface and Volume Properties
Accessible surface: 440.22	Positive charged surface: 284.84	Negative charged surface: 155.38	Volume: 241.5
Hydrophobic surface: 403.457	Hydrophilic surface: 36.763

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.