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MMsINC code: MMs02486026

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O\N=C(/C(CCN(C)C)c1ccccc1)\CC

InChI:

InChI=1/C14H22N2O/c1-4-14(15-17)13(10-11-16(2)3)12-8-6-5-7-9-12/h5-9,13,17H,4,10-11H2,1-3H3/b15-14+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.74983	SlogP: 2.9621	Reactive groups: 0

Topological Properties
Globularity: 0.205279	Sterimol/B1: 2.17478	Sterimol/B2: 2.22673	Sterimol/B3: 5.51895
Sterimol/B4: 7.14701	Sterimol/L: 13.231

Surface and Volume Properties
Accessible surface: 497.965	Positive charged surface: 369.157	Negative charged surface: 128.808	Volume: 258.625
Hydrophobic surface: 418.04	Hydrophilic surface: 79.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02486027
NCID-ZINC05698951