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MMsINC code: MMs01723588

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

OC(CNC1CCCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(15-8-2-1-3-9-15)13-19-17-12-6-10-14-7-4-5-11-16(14)17/h1-5,7-9,11,17-20H,6,10,12-13H2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7212 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.5916	SlogP: 3.57817	Reactive groups: 0

Topological Properties
Globularity: 0.0535347	Sterimol/B1: 2.77249	Sterimol/B2: 4.03551	Sterimol/B3: 4.68919
Sterimol/B4: 5.36209	Sterimol/L: 15.9034

Surface and Volume Properties
Accessible surface: 524.822	Positive charged surface: 325.116	Negative charged surface: 199.706	Volume: 281.625
Hydrophobic surface: 479.748	Hydrophilic surface: 45.074

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

MMs01723589
ENAMINE-ZINC07158579