MMsINC Database Search


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

MMsINC code: MMs00967691

Type: Ionized
Formula: C₂₃H₂₇N₄O₂+

SMILES:

o1nc(nc1CCC(=O)N1CC[NH+](CC1)Cc1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H26N4O2/c1-18-7-9-20(10-8-18)23-24-21(29-25-23)11-12-22(28)27-15-13-26(14-16-27)17-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.013 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.43142	SlogP: 2.17129	Reactive groups: 0

Topological Properties
Globularity: 0.0365754	Sterimol/B1: 2.98862	Sterimol/B2: 3.2387	Sterimol/B3: 4.07722
Sterimol/B4: 9.37139	Sterimol/L: 19.0926

Surface and Volume Properties
Accessible surface: 721.341	Positive charged surface: 478.11	Negative charged surface: 243.231	Volume: 398.25
Hydrophobic surface: 618.216	Hydrophilic surface: 103.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00967690
CHEMDIV-ZINC04920856