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MMsINC code: MMs01192714

Type: Ionized
Formula: C₁₉H₂₄N₃O₃-

SMILES:

O=C(NCCc1nc2cc(ccc2n1C(C)C)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C19H25N3O3/c1-12(2)22-16-8-7-14(19(24)25)11-15(16)21-17(22)9-10-20-18(23)13-5-3-4-6-13/h7-8,11-13H,3-6,9-10H2,1-2H3,(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)=32.5575 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.96158	SlogP: 1.92507	Reactive groups: 0

Topological Properties
Globularity: 0.0569684	Sterimol/B1: 2.36367	Sterimol/B2: 2.45861	Sterimol/B3: 4.7982
Sterimol/B4: 7.16434	Sterimol/L: 18.4183

Surface and Volume Properties
Accessible surface: 608.237	Positive charged surface: 395.574	Negative charged surface: 212.662	Volume: 339.25
Hydrophobic surface: 427.149	Hydrophilic surface: 181.088

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:

MMs01192713
COMGENEX-ZINC06722053