MMsINC Database Search


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MMsINC code: MMs01129574

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C21H20N4O2/c1-14-7-9-16(10-8-14)22-21(27)25-12-11-18-17(13-25)20(26)24-19(23-18)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,22,27)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3462 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.97923	SlogP: 3.06332	Reactive groups: 0

Topological Properties
Globularity: 0.0387375	Sterimol/B1: 2.50109	Sterimol/B2: 4.11419	Sterimol/B3: 4.65954
Sterimol/B4: 5.06854	Sterimol/L: 20.6633

Surface and Volume Properties
Accessible surface: 632.082	Positive charged surface: 388.267	Negative charged surface: 243.815	Volume: 345.25
Hydrophobic surface: 521.782	Hydrophilic surface: 110.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.