MMsINC Database Search


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

MMsINC code: MMs00904287

Type: Ionized
Formula: C₂₃H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1ccc(cc1)CC)C

InChI:

InChI=1/C23H28N4O2/c1-3-18-4-7-20(8-5-18)27-17(2)25-21-16-19(6-9-22(21)27)23(28)24-10-11-26-12-14-29-15-13-26/h4-9,16H,3,10-15H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.44 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.81499	SlogP: 1.54119	Reactive groups: 0

Topological Properties
Globularity: 0.0231759	Sterimol/B1: 2.13442	Sterimol/B2: 2.62708	Sterimol/B3: 4.24356
Sterimol/B4: 9.20788	Sterimol/L: 21.3456

Surface and Volume Properties
Accessible surface: 719.371	Positive charged surface: 517.765	Negative charged surface: 201.606	Volume: 403.25
Hydrophobic surface: 588.479	Hydrophilic surface: 130.892

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:

MMs00904286
CHEMDIV-ZINC03025441