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MMsINC code: MMs02310930

Type: Neutral
Formula: C₁₄H₂₂N₂O

SMILES:

O=C(C(CCN(C)C)c1ncccc1)C(C)C

InChI:

InChI=1/C14H22N2O/c1-11(2)14(17)12(8-10-16(3)4)13-7-5-6-9-15-13/h5-7,9,11-12H,8,10H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9474 kcal/mol

Physical Properties
Molecular Weight: 234.343 g/mol	logS: -1.03116	SlogP: 2.342	Reactive groups: 0

Topological Properties
Globularity: 0.141459	Sterimol/B1: 2.29167	Sterimol/B2: 2.75678	Sterimol/B3: 4.16104
Sterimol/B4: 7.99229	Sterimol/L: 12.8499

Surface and Volume Properties
Accessible surface: 492.383	Positive charged surface: 380.12	Negative charged surface: 112.263	Volume: 258.5
Hydrophobic surface: 425.573	Hydrophilic surface: 66.81

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02310931
NCID-ZINC01675592