MMsINC Database Search


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MMsINC code: MMs02298967

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9197 kcal/mol

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

Topological Properties
Globularity: 0.26766	Sterimol/B1: 3.51403	Sterimol/B2: 3.63554	Sterimol/B3: 3.75915
Sterimol/B4: 5.82245	Sterimol/L: 11.5558

Surface and Volume Properties
Accessible surface: 410.248	Positive charged surface: 246.113	Negative charged surface: 164.135	Volume: 217.125
Hydrophobic surface: 264.926	Hydrophilic surface: 145.322

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.