MMsINC Database Search


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MMsINC code: MMs02711150

Type: Neutral
Formula: C₂₂H₂₆N₄O₂

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)C)c1cc(CN(C(=O)C)C)c(N)cc1

InChI:

InChI=1/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.076 kcal/mol

Physical Properties
Molecular Weight: 378.476 g/mol	logS: -3.29813	SlogP: 3.903	Reactive groups: 0

Topological Properties
Globularity: 0.151509	Sterimol/B1: 2.38093	Sterimol/B2: 2.75351	Sterimol/B3: 5.60196
Sterimol/B4: 9.05704	Sterimol/L: 14.9956

Surface and Volume Properties
Accessible surface: 641.503	Positive charged surface: 438.526	Negative charged surface: 196.661	Volume: 379.25
Hydrophobic surface: 518.386	Hydrophilic surface: 123.117

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.