MMsINC Database Search


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MMsINC code: MMs02708461

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O1CCOc2c1cc(NCc1ccc(cc1)CC)cc2

InChI:

InChI=1/C17H19NO2/c1-2-13-3-5-14(6-4-13)12-18-15-7-8-16-17(11-15)20-10-9-19-16/h3-8,11,18H,2,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1025 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.18798	SlogP: 3.89867	Reactive groups: 0

Topological Properties
Globularity: 0.0386306	Sterimol/B1: 3.63949	Sterimol/B2: 3.66468	Sterimol/B3: 3.85922
Sterimol/B4: 4.07494	Sterimol/L: 18.6634

Surface and Volume Properties
Accessible surface: 545.251	Positive charged surface: 379.21	Negative charged surface: 166.04	Volume: 276.375
Hydrophobic surface: 482.85	Hydrophilic surface: 62.401

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

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.