MMsINC Database Search


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

MMsINC code: MMs01188373

Type: Ionized
Formula: C₁₇H₂₁N₄O₃-

SMILES:

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

InChI:

InChI=1/C17H22N4O3/c1-10(2)19-17(24)18-8-15-20-13-7-12(16(22)23)5-6-14(13)21(15)9-11-3-4-11/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,22,23)(H2,18,19,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.61068 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.03074	SlogP: 1.5502	Reactive groups: 1

Topological Properties
Globularity: 0.09206	Sterimol/B1: 3.62466	Sterimol/B2: 3.81859	Sterimol/B3: 4.12773
Sterimol/B4: 7.35731	Sterimol/L: 17.5003

Surface and Volume Properties
Accessible surface: 603.88	Positive charged surface: 365.634	Negative charged surface: 238.246	Volume: 320.75
Hydrophobic surface: 350.495	Hydrophilic surface: 253.385

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

MMs01188372
COMGENEX-ZINC06696590