MMsINC Database Search


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

MMsINC code: MMs00584979

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/c1ccc(N(CC)CC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O2/c1-4-23(5-2)17-12-8-16(9-13-17)14-19-20(25)22-24(21(19)26)18-10-6-15(3)7-11-18/h6-14H,4-5H2,1-3H3,(H,22,25)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.447 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.25337	SlogP: 3.30262	Reactive groups: 0

Topological Properties
Globularity: 0.070259	Sterimol/B1: 2.05101	Sterimol/B2: 3.61247	Sterimol/B3: 6.46122
Sterimol/B4: 8.26547	Sterimol/L: 16.7365

Surface and Volume Properties
Accessible surface: 627.778	Positive charged surface: 393.184	Negative charged surface: 234.595	Volume: 350.25
Hydrophobic surface: 480.047	Hydrophilic surface: 147.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.