MMsINC Database Search


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MMsINC code: MMs02298968

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

O=C1NCC(C12NC(=O)CC2)c1ccccc1

InChI:

InChI=1/C13H14N2O2/c16-11-6-7-13(15-11)10(8-14-12(13)17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9222 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.02098	SlogP: 0.5488	Reactive groups: 0

Topological Properties
Globularity: 0.267791	Sterimol/B1: 3.51325	Sterimol/B2: 3.63681	Sterimol/B3: 3.75912
Sterimol/B4: 5.82172	Sterimol/L: 11.5563

Surface and Volume Properties
Accessible surface: 409.363	Positive charged surface: 248.26	Negative charged surface: 161.103	Volume: 217.125
Hydrophobic surface: 263.446	Hydrophilic surface: 145.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.