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MMsINC code: MMs02303272

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

O=C(CCN(C(Cc1ccccc1)C)C)C

InChI:

InChI=1/C14H21NO/c1-12(15(3)10-9-13(2)16)11-14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7297 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -1.86564	SlogP: 2.52847	Reactive groups: 1

Topological Properties
Globularity: 0.0699838	Sterimol/B1: 1.969	Sterimol/B2: 3.38615	Sterimol/B3: 3.52078
Sterimol/B4: 5.33776	Sterimol/L: 15.7186

Surface and Volume Properties
Accessible surface: 474.09	Positive charged surface: 316.853	Negative charged surface: 157.237	Volume: 244
Hydrophobic surface: 419.706	Hydrophilic surface: 54.384

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

MMs02303273
NCID-ZINC01667116