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MMsINC code: MMs02376541

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

OC1(CCNCC1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c20-17(14-7-3-1-4-8-14)16-13-19-12-11-18(16,21)15-9-5-2-6-10-15/h1-10,16,19,21H,11-13H2/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.204 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.12918	SlogP: 2.6781	Reactive groups: 0

Topological Properties
Globularity: 0.230938	Sterimol/B1: 2.86221	Sterimol/B2: 3.08592	Sterimol/B3: 4.40109
Sterimol/B4: 6.86864	Sterimol/L: 12.0607

Surface and Volume Properties
Accessible surface: 469.639	Positive charged surface: 329.118	Negative charged surface: 140.521	Volume: 283.125
Hydrophobic surface: 397.918	Hydrophilic surface: 71.721

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

MMs02376542
NCID-ZINC01871869