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MMsINC code: MMs02027424

Type: Neutral
Formula: C₂₂H₂₄N₄O₃

SMILES:

Oc1c2ncccc2ccc1C(N1CCN(CC1)C(OCC)=O)c1ncccc1

InChI:

InChI=1/C22H24N4O3/c1-2-29-22(28)26-14-12-25(13-15-26)20(18-7-3-4-10-23-18)17-9-8-16-6-5-11-24-19(16)21(17)27/h3-11,20,27H,2,12-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.487 kcal/mol

Physical Properties
Molecular Weight: 392.459 g/mol	logS: -2.76505	SlogP: 3.2944	Reactive groups: 0

Topological Properties
Globularity: 0.084523	Sterimol/B1: 3.73415	Sterimol/B2: 4.18193	Sterimol/B3: 4.46879
Sterimol/B4: 7.49042	Sterimol/L: 18.7683

Surface and Volume Properties
Accessible surface: 661.319	Positive charged surface: 485.086	Negative charged surface: 171.366	Volume: 378.375
Hydrophobic surface: 548.614	Hydrophilic surface: 112.705

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

MMs02027425
IFLAB-ZINC04192491