MMsINC Database Search


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MMsINC code: MMs00002380

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OC(=O)C1NCCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C13H14N2O2/c1-7-2-3-10-9(6-7)8-4-5-14-12(13(16)17)11(8)15-10/h2-3,6,12,14-15H,4-5H2,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5006 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.22183	SlogP: 1.84319	Reactive groups: 0

Topological Properties
Globularity: 0.0421979	Sterimol/B1: 3.12276	Sterimol/B2: 3.1862	Sterimol/B3: 3.96614
Sterimol/B4: 5.19045	Sterimol/L: 12.3791

Surface and Volume Properties
Accessible surface: 443.479	Positive charged surface: 290.875	Negative charged surface: 146.696	Volume: 219
Hydrophobic surface: 309.131	Hydrophilic surface: 134.348

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.