MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01749502

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NC(CCC)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H21N3O2/c1-3-6-17(18-20-15-7-4-5-8-16(15)21-18)22-19(23)13-9-11-14(24-2)12-10-13/h4-5,7-12,17H,3,6H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.137 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.64501	SlogP: 3.9382	Reactive groups: 0

Topological Properties
Globularity: 0.0512073	Sterimol/B1: 2.24768	Sterimol/B2: 2.49379	Sterimol/B3: 4.55861
Sterimol/B4: 10.2305	Sterimol/L: 17.2852

Surface and Volume Properties
Accessible surface: 610.223	Positive charged surface: 396.967	Negative charged surface: 213.256	Volume: 319.75
Hydrophobic surface: 519.174	Hydrophilic surface: 91.049

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.