MMsINC Database Search


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MMsINC code: MMs01140010

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

o1cccc1C(=O)N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1

InChI:

InChI=1/C22H24N4O2/c1-15(2)25(3)21-17-14-26(22(27)19-10-7-13-28-19)12-11-18(17)23-20(24-21)16-8-5-4-6-9-16/h4-10,13,15H,11-12,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.442 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -5.76289	SlogP: 4.04607	Reactive groups: 0

Topological Properties
Globularity: 0.12105	Sterimol/B1: 2.72378	Sterimol/B2: 2.86449	Sterimol/B3: 5.38839
Sterimol/B4: 8.25076	Sterimol/L: 17.0161

Surface and Volume Properties
Accessible surface: 633.809	Positive charged surface: 398.275	Negative charged surface: 229.834	Volume: 370.5
Hydrophobic surface: 547.573	Hydrophilic surface: 86.236

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.