MMsINC Database Search


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MMsINC code: MMs00350740

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(=O)c1cc(N)ccc1N1CCC(CC1)C

InChI:

InChI=1/C13H18N2O2/c1-9-4-6-15(7-5-9)12-3-2-10(14)8-11(12)13(16)17/h2-3,8-9H,4-7,14H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9253 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.27194	SlogP: 2.2033	Reactive groups: 0

Topological Properties
Globularity: 0.0961749	Sterimol/B1: 3.60783	Sterimol/B2: 3.63487	Sterimol/B3: 4.18621
Sterimol/B4: 5.56446	Sterimol/L: 13.6817

Surface and Volume Properties
Accessible surface: 451.086	Positive charged surface: 335.731	Negative charged surface: 115.356	Volume: 233.25
Hydrophobic surface: 279.065	Hydrophilic surface: 172.021

Pharmacophoric Properties
Hydrogen bond donors: 3	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.