MMsINC Database Search


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MMsINC code: MMs00458132

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(Cc1ccccc1)C=1c2c(NC(=O)C=1CCCC)cccc2

InChI:

InChI=1/C20H21NO2/c1-2-3-11-17-19(23-14-15-9-5-4-6-10-15)16-12-7-8-13-18(16)21-20(17)22/h4-10,12-13H,2-3,11,14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6889 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.63211	SlogP: 5.0232	Reactive groups: 0

Topological Properties
Globularity: 0.105104	Sterimol/B1: 2.18466	Sterimol/B2: 2.2819	Sterimol/B3: 4.72551
Sterimol/B4: 10.6782	Sterimol/L: 14.0059

Surface and Volume Properties
Accessible surface: 579.579	Positive charged surface: 352.721	Negative charged surface: 226.858	Volume: 314.875
Hydrophobic surface: 485.839	Hydrophilic surface: 93.74

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.