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MMsINC code: MMs02310906

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

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

InChI:

InChI=1/C12H18N2O/c1-10(15)11(7-9-14(2)3)12-6-4-5-8-13-12/h4-6,8,11H,7,9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2493 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -0.62762	SlogP: 1.7059	Reactive groups: 0

Topological Properties
Globularity: 0.148843	Sterimol/B1: 2.06627	Sterimol/B2: 3.42328	Sterimol/B3: 3.75635
Sterimol/B4: 6.4632	Sterimol/L: 13.3044

Surface and Volume Properties
Accessible surface: 448.681	Positive charged surface: 348.324	Negative charged surface: 100.357	Volume: 221.625
Hydrophobic surface: 418.215	Hydrophilic surface: 30.466

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

MMs02310907
NCID-ZINC01675573