MMsINC Database Search


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MMsINC code: MMs00119816

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1N(C)C(=O)c2c1cc(N1CCCC1)cc2

InChI:

InChI=1/C13H14N2O2/c1-14-12(16)10-5-4-9(8-11(10)13(14)17)15-6-2-3-7-15/h4-5,8H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3055 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.41452	SlogP: 1.5126	Reactive groups: 0

Topological Properties
Globularity: 0.0364056	Sterimol/B1: 2.97214	Sterimol/B2: 3.01312	Sterimol/B3: 3.41799
Sterimol/B4: 5.11774	Sterimol/L: 13.6777

Surface and Volume Properties
Accessible surface: 433.987	Positive charged surface: 307.649	Negative charged surface: 126.337	Volume: 218.625
Hydrophobic surface: 330.796	Hydrophilic surface: 103.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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.