MMsINC Database Search


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MMsINC code: MMs01166232

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CCC(=O)Nc1cc(C)c(cc1)C)CCC)c1ncc(nc1)C

InChI:

InChI=1/C20H26N4O2/c1-5-9-24(20(26)18-13-21-16(4)12-22-18)10-8-19(25)23-17-7-6-14(2)15(3)11-17/h6-7,11-13H,5,8-10H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.385 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -2.73022	SlogP: 3.28286	Reactive groups: 0

Topological Properties
Globularity: 0.0598131	Sterimol/B1: 2.28141	Sterimol/B2: 3.44288	Sterimol/B3: 3.64201
Sterimol/B4: 10.8436	Sterimol/L: 16.7753

Surface and Volume Properties
Accessible surface: 652.943	Positive charged surface: 456.104	Negative charged surface: 196.839	Volume: 359.125
Hydrophobic surface: 546.612	Hydrophilic surface: 106.331

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.