MMsINC Database Search


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MMsINC code: MMs01865126

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C20H25N5O2/c1-4-11-25-18(21)16(20(26)22-10-7-12-27-13(2)3)17-19(25)24-15-9-6-5-8-14(15)23-17/h4-6,8-9,13H,1,7,10-12,21H2,2-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1247 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.21974	SlogP: 3.164	Reactive groups: 0

Topological Properties
Globularity: 0.0515669	Sterimol/B1: 2.74334	Sterimol/B2: 5.78402	Sterimol/B3: 5.98459
Sterimol/B4: 7.70353	Sterimol/L: 18.4949

Surface and Volume Properties
Accessible surface: 698.394	Positive charged surface: 461.919	Negative charged surface: 236.475	Volume: 365
Hydrophobic surface: 473.087	Hydrophilic surface: 225.307

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.