MMsINC Database Search


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MMsINC code: MMs01176108

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccccc1)CC

InChI:

InChI=1/C18H19NO2/c1-2-19(13-14-6-4-3-5-7-14)18(20)16-8-9-17-15(12-16)10-11-21-17/h3-9,12H,2,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2701 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.75438	SlogP: 3.55017	Reactive groups: 0

Topological Properties
Globularity: 0.0932024	Sterimol/B1: 2.2372	Sterimol/B2: 3.28269	Sterimol/B3: 4.31948
Sterimol/B4: 7.60296	Sterimol/L: 15.3797

Surface and Volume Properties
Accessible surface: 516.969	Positive charged surface: 332.804	Negative charged surface: 184.165	Volume: 284.5
Hydrophobic surface: 454.377	Hydrophilic surface: 62.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.