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MMsINC code: MMs00271253

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1cc2nc3n(CCN(C3)CCOC)c2cc1

InChI:

InChI=1/C21H24N4O3/c1-27-12-11-24-9-10-25-19-8-5-16(13-18(19)23-20(25)14-24)22-21(26)15-3-6-17(28-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.444 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -3.71371	SlogP: 3.292	Reactive groups: 0

Topological Properties
Globularity: 0.0218685	Sterimol/B1: 2.138	Sterimol/B2: 2.56126	Sterimol/B3: 5.00218
Sterimol/B4: 7.60212	Sterimol/L: 21.9239

Surface and Volume Properties
Accessible surface: 673.904	Positive charged surface: 505.082	Negative charged surface: 168.821	Volume: 368.375
Hydrophobic surface: 590.283	Hydrophilic surface: 83.621

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

MMs00271254
ASINEX-ZINC02434434