MMsINC Database Search


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MMsINC code: MMs02291326

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OCC(C(Nc1ccccc1)c1ccccc1)(C)C

InChI:

InChI=1/C17H21NO/c1-17(2,13-19)16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-12,16,18-19H,13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8732 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.35201	SlogP: 3.9538	Reactive groups: 0

Topological Properties
Globularity: 0.244034	Sterimol/B1: 2.47302	Sterimol/B2: 3.46473	Sterimol/B3: 4.78456
Sterimol/B4: 6.39145	Sterimol/L: 13.6072

Surface and Volume Properties
Accessible surface: 485.14	Positive charged surface: 300.516	Negative charged surface: 184.625	Volume: 275.375
Hydrophobic surface: 414.505	Hydrophilic surface: 70.635

Pharmacophoric Properties
Hydrogen bond donors: 2	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.