MMsINC Database Search


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MMsINC code: MMs02967481

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NCc1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C19H21N3O2/c1-14-4-3-11-22-13-16(21-19(14)22)12-20-18(23)10-7-15-5-8-17(24-2)9-6-15/h3-6,8-9,11,13H,7,10,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4443 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -2.69339	SlogP: 3.29467	Reactive groups: 0

Topological Properties
Globularity: 0.0729214	Sterimol/B1: 2.12807	Sterimol/B2: 3.02651	Sterimol/B3: 5.09911
Sterimol/B4: 6.45396	Sterimol/L: 19.578

Surface and Volume Properties
Accessible surface: 634.27	Positive charged surface: 418.481	Negative charged surface: 215.789	Volume: 322.375
Hydrophobic surface: 542.612	Hydrophilic surface: 91.658

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.