MMsINC Database Search


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

MMsINC code: MMs01186313

Type: Ionized
Formula: C₁₈H₂₂N₃O₃-

SMILES:

O=C(NC(C)c1nc2cc(ccc2n1CC)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C18H23N3O3/c1-3-21-15-9-8-13(18(23)24)10-14(15)20-16(21)11(2)19-17(22)12-6-4-5-7-12/h8-12H,3-7H2,1-2H3,(H,19,22)(H,23,24)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7434 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.90011	SlogP: 2.149	Reactive groups: 0

Topological Properties
Globularity: 0.102333	Sterimol/B1: 2.35414	Sterimol/B2: 3.31459	Sterimol/B3: 4.90586
Sterimol/B4: 9.39812	Sterimol/L: 16.6584

Surface and Volume Properties
Accessible surface: 585.13	Positive charged surface: 364.092	Negative charged surface: 221.038	Volume: 324
Hydrophobic surface: 411.799	Hydrophilic surface: 173.331

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:

MMs01186312
COMGENEX-ZINC06690782