MMsINC Database Search


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

COMGENEX-ZINC06689992

MMsINC code: MMs01185201

Type: Ionized
Formula: C₂₀H₂₆N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC1CC1)C(NC(=O)CCC)C(C)C

InChI:

InChI=1/C20H27N3O3/c1-4-5-17(24)22-18(12(2)3)19-21-15-10-14(20(25)26)8-9-16(15)23(19)11-13-6-7-13/h8-10,12-13,18H,4-7,11H2,1-3H3,(H,22,24)(H,25,26)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5054 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.9902	SlogP: 2.7851	Reactive groups: 0

Topological Properties
Globularity: 0.232412	Sterimol/B1: 2.63752	Sterimol/B2: 5.34328	Sterimol/B3: 7.59086
Sterimol/B4: 7.65708	Sterimol/L: 16.5918

Surface and Volume Properties
Accessible surface: 652.739	Positive charged surface: 402.811	Negative charged surface: 249.929	Volume: 360.125
Hydrophobic surface: 424.77	Hydrophilic surface: 227.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01185200
COMGENEX-ZINC06689992