MMsINC Database Search


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MMsINC code: MMs00967932

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

O=C1Nc2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)c1ccccc1)cccc2

InChI:

InChI=1/C23H22N4O2/c1-25-20(15-18-21(25)17-9-5-6-10-19(17)24-22(18)28)23(29)27-13-11-26(12-14-27)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.138 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -4.50543	SlogP: 3.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0269554	Sterimol/B1: 2.20931	Sterimol/B2: 3.5093	Sterimol/B3: 3.65398
Sterimol/B4: 7.612	Sterimol/L: 19.4683

Surface and Volume Properties
Accessible surface: 625.608	Positive charged surface: 390.082	Negative charged surface: 235.526	Volume: 366.75
Hydrophobic surface: 504.939	Hydrophilic surface: 120.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.