MMsINC Database Search


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MMsINC code: MMs01743085

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

o1cccc1C(=O)NC(C)c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H19N3O2/c1-15(22-21(25)19-12-7-13-26-19)20-23-17-10-5-6-11-18(17)24(20)14-16-8-3-2-4-9-16/h2-13,15H,14H2,1H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.493 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.29112	SlogP: 4.5305	Reactive groups: 0

Topological Properties
Globularity: 0.202057	Sterimol/B1: 2.18355	Sterimol/B2: 3.86811	Sterimol/B3: 7.00891
Sterimol/B4: 8.06855	Sterimol/L: 15.7454

Surface and Volume Properties
Accessible surface: 604.016	Positive charged surface: 321.333	Negative charged surface: 282.683	Volume: 340.25
Hydrophobic surface: 517.153	Hydrophilic surface: 86.863

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.