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MMsINC code: MMs01106243

Type: Neutral
Formula: C₂₀H₂₁N₅O₃

SMILES:

O1CCN(CC1)C(c1cc2OCOc2cc1)c1nnnn1-c1ccccc1C

InChI:

InChI=1/C20H21N5O3/c1-14-4-2-3-5-16(14)25-20(21-22-23-25)19(24-8-10-26-11-9-24)15-6-7-17-18(12-15)28-13-27-17/h2-7,12,19H,8-11,13H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.847 kcal/mol

Physical Properties
Molecular Weight: 379.42 g/mol	logS: -2.93155	SlogP: 2.21652	Reactive groups: 0

Topological Properties
Globularity: 0.271544	Sterimol/B1: 3.66075	Sterimol/B2: 4.98473	Sterimol/B3: 5.80246
Sterimol/B4: 8.1223	Sterimol/L: 13.0789

Surface and Volume Properties
Accessible surface: 595.415	Positive charged surface: 377.221	Negative charged surface: 186.208	Volume: 351.25
Hydrophobic surface: 499.29	Hydrophilic surface: 96.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01106244
CHEMSTAR-ZINC04118764