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MMsINC code: MMs01808713

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O1CCN(CC1)CCCNc1ncnc2c1oc1nc3CCCCc3cc12

InChI:

InChI=1/C20H25N5O2/c1-2-5-16-14(4-1)12-15-17-18(27-20(15)24-16)19(23-13-22-17)21-6-3-7-25-8-10-26-11-9-25/h12-13H,1-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6287 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.64258	SlogP: 2.78394	Reactive groups: 0

Topological Properties
Globularity: 0.0165122	Sterimol/B1: 3.15753	Sterimol/B2: 3.17248	Sterimol/B3: 4.9151
Sterimol/B4: 5.73751	Sterimol/L: 21.3584

Surface and Volume Properties
Accessible surface: 662.104	Positive charged surface: 545.263	Negative charged surface: 110.182	Volume: 352.75
Hydrophobic surface: 514.877	Hydrophilic surface: 147.227

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01808714
IBS-ZINC02226453