MMsINC Database Search


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MMsINC code: MMs03002680

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

OC(CC(Nc1ccccc1)c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6206 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -3.47745	SlogP: 4.0963	Reactive groups: 0

Topological Properties
Globularity: 0.200813	Sterimol/B1: 3.7901	Sterimol/B2: 3.8856	Sterimol/B3: 5.18661
Sterimol/B4: 6.61583	Sterimol/L: 12.6171

Surface and Volume Properties
Accessible surface: 528.133	Positive charged surface: 327.091	Negative charged surface: 201.041	Volume: 278.625
Hydrophobic surface: 462.652	Hydrophilic surface: 65.481

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.