MMsINC Database Search


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MMsINC code: MMs01693087

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

O=C(Nc1ccccc1CC)CN(C(=O)Cn1nnc2c1cccc2)C

InChI:

InChI=1/C19H21N5O2/c1-3-14-8-4-5-9-15(14)20-18(25)12-23(2)19(26)13-24-17-11-7-6-10-16(17)21-22-24/h4-11H,3,12-13H2,1-2H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9909 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -3.78937	SlogP: 2.35717	Reactive groups: 0

Topological Properties
Globularity: 0.132694	Sterimol/B1: 2.50694	Sterimol/B2: 5.05953	Sterimol/B3: 6.02766
Sterimol/B4: 6.50582	Sterimol/L: 15.8926

Surface and Volume Properties
Accessible surface: 627.534	Positive charged surface: 380.764	Negative charged surface: 246.769	Volume: 340
Hydrophobic surface: 494.059	Hydrophilic surface: 133.475

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.