MMsINC Database Search


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MMsINC code: MMs02333560

Type: Neutral
Formula: C₁₁H₁₄N₂O

SMILES:

o1c2c(nc1N(CC)CC)cccc2

InChI:

InChI=1/C11H14N2O/c1-3-13(4-2)11-12-9-7-5-6-8-10(9)14-11/h5-8H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.289 kcal/mol

Physical Properties
Molecular Weight: 190.246 g/mol	logS: -3.19846	SlogP: 2.674	Reactive groups: 0

Topological Properties
Globularity: 0.0703213	Sterimol/B1: 2.24743	Sterimol/B2: 2.35854	Sterimol/B3: 3.62559
Sterimol/B4: 6.61684	Sterimol/L: 11.4314

Surface and Volume Properties
Accessible surface: 413.648	Positive charged surface: 281.538	Negative charged surface: 132.111	Volume: 197.625
Hydrophobic surface: 326.436	Hydrophilic surface: 87.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.