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MMsINC code: MMs01833163

Type: Neutral
Formula: C₂₃H₂₄N₄O

SMILES:

O(C)c1cc2c3ncnc(N4CCC(CC4)Cc4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C23H24N4O/c1-28-18-7-8-20-19(14-18)21-22(26-20)23(25-15-24-21)27-11-9-17(10-12-27)13-16-5-3-2-4-6-16/h2-8,14-15,17,26H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.137 kcal/mol

Physical Properties
Molecular Weight: 372.472 g/mol	logS: -5.4537	SlogP: 4.57877	Reactive groups: 0

Topological Properties
Globularity: 0.0399995	Sterimol/B1: 3.57109	Sterimol/B2: 3.57832	Sterimol/B3: 3.67996
Sterimol/B4: 8.21667	Sterimol/L: 19.2432

Surface and Volume Properties
Accessible surface: 652.517	Positive charged surface: 456.246	Negative charged surface: 190.329	Volume: 371.25
Hydrophobic surface: 554.714	Hydrophilic surface: 97.803

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.