MMsINC Database Search


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MMsINC code: MMs02930436

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C(Nc1ccccc1)c1nn(cc1NC(=O)c1cc(ccc1)C)CC

InChI:

InChI=1/C20H20N4O2/c1-3-24-13-17(22-19(25)15-9-7-8-14(2)12-15)18(23-24)20(26)21-16-10-5-4-6-11-16/h4-13H,3H2,1-2H3,(H,21,26)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9599 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.60896	SlogP: 3.98242	Reactive groups: 0

Topological Properties
Globularity: 0.0188754	Sterimol/B1: 2.45072	Sterimol/B2: 2.55757	Sterimol/B3: 3.57079
Sterimol/B4: 11.2923	Sterimol/L: 17.6743

Surface and Volume Properties
Accessible surface: 646.4	Positive charged surface: 396.458	Negative charged surface: 249.942	Volume: 339.25
Hydrophobic surface: 524.268	Hydrophilic surface: 122.132

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.