MMsINC Database Search


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MMsINC code: MMs01032400

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2ncccc12)CC(=O)Nc1ccccc1

InChI:

InChI=1/C20H22N4O3/c1-14(2)10-12-23-19(26)16-9-6-11-21-18(16)24(20(23)27)13-17(25)22-15-7-4-3-5-8-15/h3-9,11,14H,10,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2483 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.33489	SlogP: 3.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0833842	Sterimol/B1: 2.87598	Sterimol/B2: 2.87897	Sterimol/B3: 4.94392
Sterimol/B4: 8.50909	Sterimol/L: 17.7588

Surface and Volume Properties
Accessible surface: 638.1	Positive charged surface: 417.59	Negative charged surface: 220.51	Volume: 351.125
Hydrophobic surface: 498.331	Hydrophilic surface: 139.769

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.