MMsINC Database Search


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MMsINC code: MMs03478542

Type: Neutral
Formula: C₁₇H₂₁NO₂

SMILES:

O(C)c1cc(NCCCc2ccccc2)ccc1OC

InChI:

InChI=1/C17H21NO2/c1-19-16-11-10-15(13-17(16)20-2)18-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1188 kcal/mol

Physical Properties
Molecular Weight: 271.36 g/mol	logS: -3.31324	SlogP: 3.74847	Reactive groups: 0

Topological Properties
Globularity: 0.0389774	Sterimol/B1: 1.969	Sterimol/B2: 3.61774	Sterimol/B3: 3.61816
Sterimol/B4: 7.53388	Sterimol/L: 18.1666

Surface and Volume Properties
Accessible surface: 569.52	Positive charged surface: 410.055	Negative charged surface: 159.465	Volume: 283.875
Hydrophobic surface: 533.329	Hydrophilic surface: 36.191

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.