MMsINC Database Search


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

MMsINC code: MMs03406659

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O=C(N1CCN(CC1)c1nc2nc(NC(=O)C)ccc2c(c1)-c1ccccc1)C

InChI:

InChI=1/C22H23N5O2/c1-15(28)23-20-9-8-18-19(17-6-4-3-5-7-17)14-21(25-22(18)24-20)27-12-10-26(11-13-27)16(2)29/h3-9,14H,10-13H2,1-2H3,(H,23,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.297 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -5.83344	SlogP: 2.9237	Reactive groups: 0

Topological Properties
Globularity: 0.051759	Sterimol/B1: 2.30122	Sterimol/B2: 2.92691	Sterimol/B3: 4.31608
Sterimol/B4: 13.463	Sterimol/L: 15.6945

Surface and Volume Properties
Accessible surface: 664.209	Positive charged surface: 434.724	Negative charged surface: 222.375	Volume: 373.5
Hydrophobic surface: 519.807	Hydrophilic surface: 144.402

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.