MMsINC Database Search


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MMsINC code: MMs00268976

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

OC(=O)c1c2CCCCCCCCCCc2nc2c1cccc2

InChI:

InChI=1/C20H25NO2/c22-20(23)19-15-11-7-5-3-1-2-4-6-8-13-17(15)21-18-14-10-9-12-16(18)19/h9-10,12,14H,1-8,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.425 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -6.12295	SlogP: 5.15234	Reactive groups: 0

Topological Properties
Globularity: 0.0803817	Sterimol/B1: 3.25654	Sterimol/B2: 3.78472	Sterimol/B3: 4.79361
Sterimol/B4: 5.82972	Sterimol/L: 14.6506

Surface and Volume Properties
Accessible surface: 538.642	Positive charged surface: 345.787	Negative charged surface: 187.32	Volume: 315.5
Hydrophobic surface: 446.22	Hydrophilic surface: 92.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules

MMs00268977
ASINEX-ZINC02323503