MMsINC Database Search


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MMsINC code: MMs02800670

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCC(n3c4c(nc3)cccc4)CC2)cc1

InChI:

InChI=1/C20H22N4O2/c1-26-17-8-6-15(7-9-17)22-20(25)23-12-10-16(11-13-23)24-14-21-18-4-2-3-5-19(18)24/h2-9,14,16H,10-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1162 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.03301	SlogP: 4.0094	Reactive groups: 0

Topological Properties
Globularity: 0.0520362	Sterimol/B1: 3.28446	Sterimol/B2: 3.50033	Sterimol/B3: 4.72379
Sterimol/B4: 4.78511	Sterimol/L: 21.087

Surface and Volume Properties
Accessible surface: 622.46	Positive charged surface: 427.302	Negative charged surface: 195.157	Volume: 340.125
Hydrophobic surface: 549.636	Hydrophilic surface: 72.824

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.