MMsINC Database Search


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MMsINC code: MMs00904356

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(CCNC(=O)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C)C

InChI:

InChI=1/C19H21N3O2/c1-13-5-4-6-16(11-13)22-14(2)21-17-12-15(7-8-18(17)22)19(23)20-9-10-24-3/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2724 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -4.27743	SlogP: 3.01854	Reactive groups: 0

Topological Properties
Globularity: 0.048188	Sterimol/B1: 2.28008	Sterimol/B2: 3.04192	Sterimol/B3: 5.44248
Sterimol/B4: 6.78678	Sterimol/L: 17.746

Surface and Volume Properties
Accessible surface: 618.88	Positive charged surface: 419.822	Negative charged surface: 199.059	Volume: 322.375
Hydrophobic surface: 542.623	Hydrophilic surface: 76.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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: no related molecules available.