MMsINC Database Search


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MMsINC code: MMs01354784

Type: Neutral
Formula: C₂₁H₁₉N₃O₃

SMILES:

O=C1N(CCC(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1ccc(cc1)C#N

InChI:

InChI=1/C21H19N3O3/c1-13(2)9-10-24-20(26)17-8-5-15(11-18(17)21(24)27)19(25)23-16-6-3-14(12-22)4-7-16/h3-8,11,13H,9-10H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1705 kcal/mol

Physical Properties
Molecular Weight: 361.401 g/mol	logS: -5.81507	SlogP: 3.45268	Reactive groups: 0

Topological Properties
Globularity: 0.0268206	Sterimol/B1: 2.22783	Sterimol/B2: 4.02904	Sterimol/B3: 4.62469
Sterimol/B4: 4.723	Sterimol/L: 22.1136

Surface and Volume Properties
Accessible surface: 643.718	Positive charged surface: 366.097	Negative charged surface: 277.621	Volume: 345.125
Hydrophobic surface: 411.646	Hydrophilic surface: 232.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.