MMsINC Database Search


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

COMGENEX-ZINC06690239

MMsINC code: MMs01185521

Type: Ionized
Formula: C₁₈H₂₂N₃O₃-

SMILES:

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

InChI:

InChI=1/C18H23N3O3/c1-10(2)16(19-11(3)22)17-20-14-8-13(18(23)24)6-7-15(14)21(17)9-12-4-5-12/h6-8,10,12,16H,4-5,9H2,1-3H3,(H,19,22)(H,23,24)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0842 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.27321	SlogP: 2.0049	Reactive groups: 0

Topological Properties
Globularity: 0.191408	Sterimol/B1: 3.42296	Sterimol/B2: 5.51056	Sterimol/B3: 5.61817
Sterimol/B4: 7.03684	Sterimol/L: 14.7817

Surface and Volume Properties
Accessible surface: 585.915	Positive charged surface: 340.578	Negative charged surface: 245.338	Volume: 326.75
Hydrophobic surface: 375.231	Hydrophilic surface: 210.684

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:

MMs01185520
COMGENEX-ZINC06690239