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MMsINC code: MMs01190799

Type: Neutral
Formula: C₁₉H₂₂N₃O₃-

SMILES:

O=C(NCc1nc2cc(ccc2n1CC1CC1)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C19H23N3O3/c23-18(13-3-1-2-4-13)20-10-17-21-15-9-14(19(24)25)7-8-16(15)22(17)11-12-5-6-12/h7-9,12-13H,1-6,10-11H2,(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6904 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -3.8744	SlogP: 2.149	Reactive groups: 0

Topological Properties
Globularity: 0.128588	Sterimol/B1: 3.38453	Sterimol/B2: 4.92355	Sterimol/B3: 5.1762
Sterimol/B4: 5.63367	Sterimol/L: 16.841

Surface and Volume Properties
Accessible surface: 588.082	Positive charged surface: 361.429	Negative charged surface: 226.653	Volume: 332.125
Hydrophobic surface: 397.147	Hydrophilic surface: 190.935

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

MMs01190800
COMGENEX-ZINC06710126