MMsINC Database Search


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MMsINC code: MMs01181329

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C(C(=O)N(Cc1cccnc1)Cc1n(nc(c1)C)C)c1ccccc1)C

InChI:

InChI=1/C21H24N4O2/c1-16-12-19(24(2)23-16)15-25(14-17-8-7-11-22-13-17)21(26)20(27-3)18-9-5-4-6-10-18/h4-13,20H,14-15H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.307 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -2.64168	SlogP: 4.02752	Reactive groups: 0

Topological Properties
Globularity: 0.254991	Sterimol/B1: 2.40193	Sterimol/B2: 2.61858	Sterimol/B3: 6.41347
Sterimol/B4: 10.0147	Sterimol/L: 15.2687

Surface and Volume Properties
Accessible surface: 607.193	Positive charged surface: 423.779	Negative charged surface: 183.414	Volume: 362.75
Hydrophobic surface: 536.343	Hydrophilic surface: 70.85

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.