MMsINC Database Search


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

MMsINC code: MMs02907658

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O(C)c1cc(ccc1OC)CCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O3/c1-23-15-9-7-12(11-16(15)24-2)8-10-17(22)21-18-19-13-5-3-4-6-14(13)20-18/h3-7,9,11H,8,10H2,1-2H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0375 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -4.42046	SlogP: 3.15137	Reactive groups: 0

Topological Properties
Globularity: 0.0408725	Sterimol/B1: 2.23946	Sterimol/B2: 3.59925	Sterimol/B3: 4.19406
Sterimol/B4: 7.27423	Sterimol/L: 20.2152

Surface and Volume Properties
Accessible surface: 611.815	Positive charged surface: 428.994	Negative charged surface: 182.82	Volume: 314
Hydrophobic surface: 491.229	Hydrophilic surface: 120.586

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.