MMsINC Database Search


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

MMsINC code: MMs00977999

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H21N5O2/c1-11-14(13(3)23)12(2)20-15(11)16(24)21-7-9-22(10-8-21)17-18-5-4-6-19-17/h4-6,20H,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9151 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -2.18248	SlogP: 1.58654	Reactive groups: 0

Topological Properties
Globularity: 0.128256	Sterimol/B1: 2.20672	Sterimol/B2: 3.26855	Sterimol/B3: 6.03552
Sterimol/B4: 6.58744	Sterimol/L: 16.5271

Surface and Volume Properties
Accessible surface: 575.363	Positive charged surface: 410.515	Negative charged surface: 164.848	Volume: 316.625
Hydrophobic surface: 452.259	Hydrophilic surface: 123.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.