MMsINC Database Search


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MMsINC code: MMs01213253

Type: Neutral
Formula: C₂₄H₂₆N₄O₂

SMILES:

O(Cc1ccccc1)CC(=O)N1Cc2c(nc(nc2N(C)C)-c2ccccc2)CC1

InChI:

InChI=1/C24H26N4O2/c1-27(2)24-20-15-28(22(29)17-30-16-18-9-5-3-6-10-18)14-13-21(20)25-23(26-24)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.811 kcal/mol

Physical Properties
Molecular Weight: 402.498 g/mol	logS: -5.49954	SlogP: 3.84387	Reactive groups: 0

Topological Properties
Globularity: 0.06348	Sterimol/B1: 2.55864	Sterimol/B2: 3.49183	Sterimol/B3: 5.67229
Sterimol/B4: 9.07605	Sterimol/L: 21.2997

Surface and Volume Properties
Accessible surface: 729.656	Positive charged surface: 498.157	Negative charged surface: 226.395	Volume: 403.25
Hydrophobic surface: 663.359	Hydrophilic surface: 66.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.