MMsINC Database Search


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MMsINC code: MMs00077619

Type: Neutral
Formula: C₁₄H₁₈N₂O

SMILES:

O=C(CN(C)C)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C14H18N2O/c1-9-5-6-11-12(7-9)15-10(2)14(11)13(17)8-16(3)4/h5-7,15H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2038 kcal/mol

Physical Properties
Molecular Weight: 230.311 g/mol	logS: -2.66489	SlogP: 2.52904	Reactive groups: 0

Topological Properties
Globularity: 0.0584021	Sterimol/B1: 2.86391	Sterimol/B2: 2.95137	Sterimol/B3: 3.93701
Sterimol/B4: 7.06612	Sterimol/L: 14.301

Surface and Volume Properties
Accessible surface: 470.263	Positive charged surface: 327.658	Negative charged surface: 138.034	Volume: 243.25
Hydrophobic surface: 415.387	Hydrophilic surface: 54.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.