MMsINC Database Search


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MMsINC code: MMs02425618

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C)c1cc2c(cc1OC)CCNC2C(=O)NC

InChI:

InChI=1/C13H18N2O3/c1-14-13(16)12-9-7-11(18-3)10(17-2)6-8(9)4-5-15-12/h6-7,12,15H,4-5H2,1-3H3,(H,14,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7603 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.58258	SlogP: 0.73207	Reactive groups: 0

Topological Properties
Globularity: 0.0727051	Sterimol/B1: 2.63076	Sterimol/B2: 3.63218	Sterimol/B3: 5.21553
Sterimol/B4: 6.72714	Sterimol/L: 13.2373

Surface and Volume Properties
Accessible surface: 467.611	Positive charged surface: 393.238	Negative charged surface: 74.373	Volume: 243.625
Hydrophobic surface: 382.919	Hydrophilic surface: 84.692

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.