MMsINC Database Search


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MMsINC code: MMs02371016

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

OC(CNC1CCCCC1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25NO/c22-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)16-21-19-14-8-3-9-15-19/h1-2,4-7,10-13,19,21-22H,3,8-9,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.263 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -4.16188	SlogP: 4.1563	Reactive groups: 0

Topological Properties
Globularity: 0.169995	Sterimol/B1: 2.47946	Sterimol/B2: 3.05393	Sterimol/B3: 4.8681
Sterimol/B4: 8.33361	Sterimol/L: 14.8015

Surface and Volume Properties
Accessible surface: 558.772	Positive charged surface: 370.192	Negative charged surface: 188.58	Volume: 315.25
Hydrophobic surface: 521.674	Hydrophilic surface: 37.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02371017
NCID-ZINC01843022