MMsINC Database Search


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MMsINC code: MMs02306713

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OC(C(CN(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-18(2)13-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-17,19H,13H2,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5909 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -2.75772	SlogP: 3.1609	Reactive groups: 0

Topological Properties
Globularity: 0.191222	Sterimol/B1: 2.22797	Sterimol/B2: 4.04187	Sterimol/B3: 4.84337
Sterimol/B4: 5.53512	Sterimol/L: 14.2237

Surface and Volume Properties
Accessible surface: 476.973	Positive charged surface: 324.402	Negative charged surface: 152.571	Volume: 274.375
Hydrophobic surface: 443.319	Hydrophilic surface: 33.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.