MMsINC Database Search


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MMsINC code: MMs03230985

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(CCCCCOc1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C17H21NO2/c18-15-9-11-17(12-10-15)20-14-6-2-5-13-19-16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-14,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.295 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.60617	SlogP: 3.8969	Reactive groups: 0

Topological Properties
Globularity: 0.0069387	Sterimol/B1: 2.37419	Sterimol/B2: 2.3775	Sterimol/B3: 3.26933
Sterimol/B4: 4.98623	Sterimol/L: 20.4247

Surface and Volume Properties
Accessible surface: 582.21	Positive charged surface: 383.197	Negative charged surface: 199.013	Volume: 286.25
Hydrophobic surface: 507.36	Hydrophilic surface: 74.85

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.