MMsINC Database Search


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MMsINC code: MMs01156847

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(CCNC(=O)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1C)C)C

InChI:

InChI=1/C20H24N4O2/c1-14-7-8-17(15(2)12-14)24-19(20(25)21-9-11-26-4)13-16(22-24)18-6-5-10-23(18)3/h5-8,10,12-13H,9,11H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2652 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -3.31608	SlogP: 3.23004	Reactive groups: 0

Topological Properties
Globularity: 0.0683751	Sterimol/B1: 2.34474	Sterimol/B2: 2.97699	Sterimol/B3: 4.88195
Sterimol/B4: 7.68063	Sterimol/L: 16.4326

Surface and Volume Properties
Accessible surface: 610.886	Positive charged surface: 414.591	Negative charged surface: 196.295	Volume: 354.125
Hydrophobic surface: 528.226	Hydrophilic surface: 82.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.