MMsINC Database Search


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MMsINC code: MMs02219501

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CCCOc1ccccc1)c1ccc(N)cc1

InChI:

InChI=1/C15H17NO2/c16-13-7-9-15(10-8-13)18-12-4-11-17-14-5-2-1-3-6-14/h1-3,5-10H,4,11-12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.846 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.20263	SlogP: 3.1167	Reactive groups: 0

Topological Properties
Globularity: 0.00645762	Sterimol/B1: 2.37423	Sterimol/B2: 2.37725	Sterimol/B3: 3.25965
Sterimol/B4: 4.99952	Sterimol/L: 17.9197

Surface and Volume Properties
Accessible surface: 519.965	Positive charged surface: 328.757	Negative charged surface: 191.209	Volume: 252.5
Hydrophobic surface: 445.325	Hydrophilic surface: 74.64

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.