MMsINC Database Search


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MMsINC code: MMs01777888

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(Cc1cnc(nc1NCC(=O)c1c2c([nH]c1C)cc(cc2)C)C)CC

InChI:

InChI=1/C20H24N4O2/c1-5-26-11-15-9-21-14(4)24-20(15)22-10-18(25)19-13(3)23-17-8-12(2)6-7-16(17)19/h6-9,23H,5,10-11H2,1-4H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6448 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.00762	SlogP: 3.98086	Reactive groups: 0

Topological Properties
Globularity: 0.11841	Sterimol/B1: 2.51262	Sterimol/B2: 4.09142	Sterimol/B3: 6.21931
Sterimol/B4: 9.09503	Sterimol/L: 18.8243

Surface and Volume Properties
Accessible surface: 677.182	Positive charged surface: 461.408	Negative charged surface: 210.261	Volume: 355.125
Hydrophobic surface: 548.406	Hydrophilic surface: 128.776

Pharmacophoric Properties
Hydrogen bond donors: 2	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.