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MMsINC code: MMs01121760

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=C(C=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C21H23N3O2/c1-14-7-10-19-23-20(15-8-9-17-18(11-15)26-13-25-17)21(24(19)12-14)22-16-5-3-2-4-6-16/h7-12,16,22H,2-6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.589 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.56181	SlogP: 4.911	Reactive groups: 0

Topological Properties
Globularity: 0.0564128	Sterimol/B1: 3.11079	Sterimol/B2: 3.492	Sterimol/B3: 3.88035
Sterimol/B4: 7.84349	Sterimol/L: 15.9769

Surface and Volume Properties
Accessible surface: 587.384	Positive charged surface: 394.76	Negative charged surface: 192.624	Volume: 337.5
Hydrophobic surface: 513.31	Hydrophilic surface: 74.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.