MMsINC Database Search


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MMsINC code: MMs01190435

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(NCc1ccncc1)c1c(n(nc1CC)-c1cc(ccc1)C)CC

InChI:

InChI=1/C21H24N4O/c1-4-18-20(21(26)23-14-16-9-11-22-12-10-16)19(5-2)25(24-18)17-8-6-7-15(3)13-17/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)=78.1164 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.69892	SlogP: 3.89686	Reactive groups: 0

Topological Properties
Globularity: 0.130844	Sterimol/B1: 2.40107	Sterimol/B2: 4.16373	Sterimol/B3: 4.92298
Sterimol/B4: 8.43412	Sterimol/L: 16.4622

Surface and Volume Properties
Accessible surface: 639.262	Positive charged surface: 428.578	Negative charged surface: 210.684	Volume: 356.25
Hydrophobic surface: 531.066	Hydrophilic surface: 108.196

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.