MMsINC Database Search


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

MMsINC code: MMs00250209

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

O(CC)c1ccc(NC(=O)N2CCN(CC2)c2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C21H25N5O2/c1-3-28-17-10-8-16(9-11-17)22-21(27)26-14-12-25(13-15-26)20-23-18-6-4-5-7-19(18)24(20)2/h4-11H,3,12-15H2,1-2H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.018 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -4.48583	SlogP: 3.6853	Reactive groups: 0

Topological Properties
Globularity: 0.0413999	Sterimol/B1: 3.89915	Sterimol/B2: 4.04134	Sterimol/B3: 4.04968
Sterimol/B4: 5.09607	Sterimol/L: 22.3902

Surface and Volume Properties
Accessible surface: 682.747	Positive charged surface: 488.113	Negative charged surface: 194.634	Volume: 371
Hydrophobic surface: 586.917	Hydrophilic surface: 95.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.