MMsINC Database Search


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MMsINC code: MMs01190457

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NCc1ncccc1)c1c(n(nc1CC)-c1ccccc1C)CC

InChI:

InChI=1/C21H24N4O/c1-4-17-20(21(26)23-14-16-11-8-9-13-22-16)18(5-2)25(24-17)19-12-7-6-10-15(19)3/h6-13H,4-5,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5027 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.53839	SlogP: 3.89686	Reactive groups: 0

Topological Properties
Globularity: 0.146234	Sterimol/B1: 2.40209	Sterimol/B2: 3.94144	Sterimol/B3: 5.08556
Sterimol/B4: 8.4102	Sterimol/L: 16.6582

Surface and Volume Properties
Accessible surface: 627.185	Positive charged surface: 401.976	Negative charged surface: 225.21	Volume: 358.125
Hydrophobic surface: 529.1	Hydrophilic surface: 98.085

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: 1

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Ions/Tautomers related molecules: no related molecules available.