MMsINC Database Search


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MMsINC code: MMs01071478

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1N(N(c2ncccc12)CC(=O)Nc1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C22H20N4O2/c1-15-8-6-12-19(16(15)2)24-20(27)14-25-21-18(11-7-13-23-21)22(28)26(25)17-9-4-3-5-10-17/h3-13H,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.31 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.88405	SlogP: 3.71894	Reactive groups: 0

Topological Properties
Globularity: 0.120775	Sterimol/B1: 3.84049	Sterimol/B2: 4.04934	Sterimol/B3: 6.22914
Sterimol/B4: 7.14604	Sterimol/L: 15.5258

Surface and Volume Properties
Accessible surface: 636.056	Positive charged surface: 385.017	Negative charged surface: 251.039	Volume: 358.25
Hydrophobic surface: 557.53	Hydrophilic surface: 78.526

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.