MMsINC Database Search


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

MMsINC code: MMs01186114

Type: Ionized
Formula: C₁₈H₂₂N₃O₃-

SMILES:

O=C(NCCc1nc2cc(ccc2n1CC(C)C)C(=O)[O-])C1CC1

InChI:

InChI=1/C18H23N3O3/c1-11(2)10-21-15-6-5-13(18(23)24)9-14(15)20-16(21)7-8-19-17(22)12-3-4-12/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.96 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.00747	SlogP: 1.39087	Reactive groups: 0

Topological Properties
Globularity: 0.0605332	Sterimol/B1: 2.22277	Sterimol/B2: 3.10682	Sterimol/B3: 3.9459
Sterimol/B4: 8.73011	Sterimol/L: 17.733

Surface and Volume Properties
Accessible surface: 583.008	Positive charged surface: 369.227	Negative charged surface: 213.782	Volume: 325.125
Hydrophobic surface: 369.916	Hydrophilic surface: 213.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01186113
COMGENEX-ZINC06690646