MMsINC Database Search


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MMsINC code: MMs01008535

Type: Neutral
Formula: C₂₁H₂₂N₄O₂

SMILES:

o1nc(nc1CN(CC=C)C(=O)Nc1ccccc1C)-c1cc(ccc1)C

InChI:

InChI=1/C21H22N4O2/c1-4-12-25(21(26)22-18-11-6-5-9-16(18)3)14-19-23-20(24-27-19)17-10-7-8-15(2)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)=82.7139 kcal/mol

Physical Properties
Molecular Weight: 362.433 g/mol	logS: -6.01957	SlogP: 4.83994	Reactive groups: 0

Topological Properties
Globularity: 0.103594	Sterimol/B1: 3.23106	Sterimol/B2: 5.37426	Sterimol/B3: 5.76022
Sterimol/B4: 5.88088	Sterimol/L: 16.2384

Surface and Volume Properties
Accessible surface: 661.034	Positive charged surface: 380.493	Negative charged surface: 280.541	Volume: 358.75
Hydrophobic surface: 539.885	Hydrophilic surface: 121.149

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.