MMsINC Database Search


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MMsINC code: MMs01181543

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C(C(=O)N(Cc1n(nc(c1)C)C)Cc1ncccc1)c1ccccc1)C

InChI:

InChI=1/C21H24N4O2/c1-16-13-19(24(2)23-16)15-25(14-18-11-7-8-12-22-18)21(26)20(27-3)17-9-5-4-6-10-17/h4-13,20H,14-15H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.25 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -2.7946	SlogP: 4.02752	Reactive groups: 0

Topological Properties
Globularity: 0.263108	Sterimol/B1: 4.47815	Sterimol/B2: 5.21821	Sterimol/B3: 5.29845
Sterimol/B4: 6.53235	Sterimol/L: 14.9095

Surface and Volume Properties
Accessible surface: 624.221	Positive charged surface: 427.291	Negative charged surface: 196.93	Volume: 364.875
Hydrophobic surface: 567.402	Hydrophilic surface: 56.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.