MMsINC Database Search


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

MMsINC code: MMs01065169

Type: Neutral
Formula: C₂₁H₂₀N₆O₂

SMILES:

O=C1N(N=Cc2c1[nH]c1c2cccc1)CC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H20N6O2/c28-19(26-11-9-25(10-12-26)18-7-3-4-8-22-18)14-27-21(29)20-16(13-23-27)15-5-1-2-6-17(15)24-20/h1-8,13,24H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.579 kcal/mol

Physical Properties
Molecular Weight: 388.431 g/mol	logS: -3.21977	SlogP: 1.7014	Reactive groups: 0

Topological Properties
Globularity: 0.0412168	Sterimol/B1: 3.61172	Sterimol/B2: 3.70248	Sterimol/B3: 4.32076
Sterimol/B4: 4.46023	Sterimol/L: 20.8277

Surface and Volume Properties
Accessible surface: 656.566	Positive charged surface: 434.515	Negative charged surface: 216.208	Volume: 360
Hydrophobic surface: 500.301	Hydrophilic surface: 156.265

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.