MMsINC Database Search


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MMsINC code: MMs00900232

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)CCO

InChI:

InChI=1/C23H24N4O2/c1-17-6-5-9-19(14-17)27-15-20(18-7-3-2-4-8-18)21-22(25-16-26-23(21)27)24-10-12-29-13-11-28/h2-9,14-16,28H,10-13H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.275 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -6.48069	SlogP: 3.81672	Reactive groups: 0

Topological Properties
Globularity: 0.0871315	Sterimol/B1: 3.11636	Sterimol/B2: 3.88379	Sterimol/B3: 6.07848
Sterimol/B4: 7.57638	Sterimol/L: 17.6948

Surface and Volume Properties
Accessible surface: 668.055	Positive charged surface: 459.13	Negative charged surface: 204.369	Volume: 387.25
Hydrophobic surface: 542.293	Hydrophilic surface: 125.762

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.