MMsINC Database Search


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MMsINC code: MMs03790922

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

OC(=O)C1CCCN(C1)Cc1ccncc1C

InChI:

InChI=1/C13H18N2O2/c1-10-7-14-5-4-11(10)8-15-6-2-3-12(9-15)13(16)17/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6893 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -0.46336	SlogP: 1.95302	Reactive groups: 0

Topological Properties
Globularity: 0.132096	Sterimol/B1: 2.25162	Sterimol/B2: 2.98952	Sterimol/B3: 4.13422
Sterimol/B4: 6.39652	Sterimol/L: 13.5975

Surface and Volume Properties
Accessible surface: 442.909	Positive charged surface: 332.909	Negative charged surface: 110.001	Volume: 234.5
Hydrophobic surface: 331.507	Hydrophilic surface: 111.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.