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MMsINC code: MMs02863599

Type: Neutral
Formula: C₁₈H₂₁NO

SMILES:

O=C(C(CN(C)C)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C18H21NO/c1-19(2)14-17(16-11-7-4-8-12-16)18(20)13-15-9-5-3-6-10-15/h3-12,17H,13-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2104 kcal/mol

Physical Properties
Molecular Weight: 267.372 g/mol	logS: -3.35308	SlogP: 3.14357	Reactive groups: 1

Topological Properties
Globularity: 0.153388	Sterimol/B1: 2.36284	Sterimol/B2: 2.52802	Sterimol/B3: 5.28272
Sterimol/B4: 8.10077	Sterimol/L: 14.0975

Surface and Volume Properties
Accessible surface: 545.152	Positive charged surface: 371.736	Negative charged surface: 173.417	Volume: 289
Hydrophobic surface: 530.366	Hydrophilic surface: 14.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02863600
PUBCHEM-ZINC02042527