MMsINC Database Search


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MMsINC code: MMs01784083

Type: Neutral
Formula: C₂₀H₂₇NO₂

SMILES:

O1C(=O)C(CC1CCCCCC)Cc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H27NO2/c1-3-4-5-6-9-16-12-15(20(22)23-16)13-18-14(2)21-19-11-8-7-10-17(18)19/h7-8,10-11,15-16,21H,3-6,9,12-13H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8524 kcal/mol

Physical Properties
Molecular Weight: 313.441 g/mol	logS: -5.12832	SlogP: 4.92089	Reactive groups: 0

Topological Properties
Globularity: 0.0289272	Sterimol/B1: 2.6642	Sterimol/B2: 3.58114	Sterimol/B3: 4.36754
Sterimol/B4: 4.96993	Sterimol/L: 20.5709

Surface and Volume Properties
Accessible surface: 612.81	Positive charged surface: 433.928	Negative charged surface: 175.364	Volume: 330.875
Hydrophobic surface: 526.812	Hydrophilic surface: 85.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.