MMsINC Database Search


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MMsINC code: MMs01172683

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CCC(=O)NCCCC)c1ncc(nc1)C

InChI:

InChI=1/C20H26N4O2/c1-3-4-11-21-19(25)10-12-24(15-17-8-6-5-7-9-17)20(26)18-14-22-16(2)13-23-18/h5-9,13-14H,3-4,10-12,15H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7741 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.24164	SlogP: 3.00022	Reactive groups: 0

Topological Properties
Globularity: 0.0641856	Sterimol/B1: 3.52048	Sterimol/B2: 3.77899	Sterimol/B3: 3.86094
Sterimol/B4: 9.26473	Sterimol/L: 18.6292

Surface and Volume Properties
Accessible surface: 655.37	Positive charged surface: 465.444	Negative charged surface: 189.926	Volume: 361.25
Hydrophobic surface: 544.023	Hydrophilic surface: 111.347

Pharmacophoric Properties
Hydrogen bond donors: 1	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.