MMsINC Database Search


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

MMsINC code: MMs03794764

Type: Ionized
Formula: C₁₉H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1n(nc(c1)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C19H26N4O2/c1-14-4-5-16(12-15(14)2)17-13-18(22(3)21-17)19(24)20-6-7-23-8-10-25-11-9-23/h4-5,12-13H,6-11H2,1-3H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4474 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.52198	SlogP: 0.70804	Reactive groups: 0

Topological Properties
Globularity: 0.0182741	Sterimol/B1: 2.54791	Sterimol/B2: 3.10243	Sterimol/B3: 3.26504
Sterimol/B4: 8.46236	Sterimol/L: 19.6368

Surface and Volume Properties
Accessible surface: 661.836	Positive charged surface: 495.473	Negative charged surface: 166.363	Volume: 352.875
Hydrophobic surface: 560.45	Hydrophilic surface: 101.386

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs03794763
PUBCHEM-ZINC06556864