MMsINC Database Search


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MMsINC code: MMs01667148

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N(CC)CC)CN(C)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.801 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -5.77975	SlogP: 3.6014	Reactive groups: 0

Topological Properties
Globularity: 0.0844271	Sterimol/B1: 2.67742	Sterimol/B2: 5.15341	Sterimol/B3: 6.49746
Sterimol/B4: 6.59117	Sterimol/L: 16.4781

Surface and Volume Properties
Accessible surface: 636.16	Positive charged surface: 406.137	Negative charged surface: 220.306	Volume: 358.125
Hydrophobic surface: 552.255	Hydrophilic surface: 83.905

Pharmacophoric Properties
Hydrogen bond donors: 0	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.