MMsINC Database Search


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MMsINC code: MMs01008537

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

o1nc(nc1CN(CC=C)C(=O)Nc1ccc(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C21H22N4O2/c1-4-12-25(21(26)22-18-10-8-15(2)9-11-18)14-19-23-20(24-27-19)17-7-5-6-16(3)13-17/h4-11,13H,1,12,14H2,2-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6042 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -6.33302	SlogP: 4.83994	Reactive groups: 0

Topological Properties
Globularity: 0.0424349	Sterimol/B1: 2.51527	Sterimol/B2: 2.78772	Sterimol/B3: 4.40763
Sterimol/B4: 10.2028	Sterimol/L: 18.735

Surface and Volume Properties
Accessible surface: 683.103	Positive charged surface: 396.761	Negative charged surface: 286.343	Volume: 359.375
Hydrophobic surface: 548.774	Hydrophilic surface: 134.329

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.