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MMsINC code: MMs01188945

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

OC(=O)c1cc2nc(n(c2cc1)C)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C19H19N3O3/c1-12(23)20-16(10-13-6-4-3-5-7-13)18-21-15-11-14(19(24)25)8-9-17(15)22(18)2/h3-9,11,16H,10H2,1-2H3,(H,20,23)(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7045 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.48267	SlogP: 3.14607	Reactive groups: 0

Topological Properties
Globularity: 0.0572849	Sterimol/B1: 2.32772	Sterimol/B2: 2.46917	Sterimol/B3: 4.17835
Sterimol/B4: 8.26807	Sterimol/L: 17.9086

Surface and Volume Properties
Accessible surface: 584.873	Positive charged surface: 357.562	Negative charged surface: 227.311	Volume: 322.875
Hydrophobic surface: 443.727	Hydrophilic surface: 141.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01188946
COMGENEX-ZINC06696986