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MMsINC code: MMs01190441

Type: Neutral
Formula: C₁₈H₂₀N₃O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-])C1CCC1

InChI:

InChI=1/C18H21N3O3/c22-17(12-2-1-3-12)19-9-16-20-14-8-13(18(23)24)6-7-15(14)21(16)10-11-4-5-11/h6-8,11-12H,1-5,9-10H2,(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)=40.896 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -3.35918	SlogP: 1.7589	Reactive groups: 0

Topological Properties
Globularity: 0.0856427	Sterimol/B1: 3.46056	Sterimol/B2: 4.10839	Sterimol/B3: 4.25471
Sterimol/B4: 5.27876	Sterimol/L: 16.9056

Surface and Volume Properties
Accessible surface: 560.443	Positive charged surface: 223.7	Negative charged surface: 189.419	Volume: 316.125
Hydrophobic surface: 368.262	Hydrophilic surface: 192.181

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

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Ions/Tautomers related molecules

MMs01190442
COMGENEX-ZINC06709241