MMsINC Database Search


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

CHEMDIV-ZINC00754662

MMsINC code: MMs00858550

Type: Ionized
Formula: C₂₃H₂₅N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)Nc1cc(nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c1-17-15-21(19-9-5-6-10-20(19)24-17)25-22(28)16-26-11-13-27(14-12-26)23(29)18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3,(H,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.874 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.479 g/mol	logS: -4.34572	SlogP: 1.52262	Reactive groups: 0

Topological Properties
Globularity: 0.10208	Sterimol/B1: 2.10702	Sterimol/B2: 3.19011	Sterimol/B3: 6.23904
Sterimol/B4: 7.94118	Sterimol/L: 18.6419

Surface and Volume Properties
Accessible surface: 688.853	Positive charged surface: 447.957	Negative charged surface: 235.962	Volume: 387.125
Hydrophobic surface: 590.221	Hydrophilic surface: 98.632

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:

MMs00858549
CHEMDIV-ZINC00754662