MMsINC Database Search


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MMsINC code: MMs02840992

Type: Neutral
Formula: C₁₉H₂₃NO

SMILES:

OC(CN1CCCCC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO/c21-19(15-20-13-5-2-6-14-20)18-11-9-17(10-12-18)16-7-3-1-4-8-16/h1,3-4,7-12,19,21H,2,5-6,13-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3184 kcal/mol

Physical Properties
Molecular Weight: 281.399 g/mol	logS: -4.23432	SlogP: 3.9684	Reactive groups: 0

Topological Properties
Globularity: 0.0366134	Sterimol/B1: 2.91016	Sterimol/B2: 3.60531	Sterimol/B3: 3.72078
Sterimol/B4: 4.32949	Sterimol/L: 18.423

Surface and Volume Properties
Accessible surface: 559.536	Positive charged surface: 352.291	Negative charged surface: 195.497	Volume: 299.75
Hydrophobic surface: 521.432	Hydrophilic surface: 38.104

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

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

MMs02840993
PUBCHEM-ZINC01998604