MMsINC Database Search


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MMsINC code: MMs01346004

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(CC(=O)Nc1ccc(N(C(C)C)CC)cc1)c1ncnc2c1cccc2

InChI:

InChI=1/C21H24N4O2/c1-4-25(15(2)3)17-11-9-16(10-12-17)24-20(26)13-27-21-18-7-5-6-8-19(18)22-14-23-21/h5-12,14-15H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.867 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -5.40153	SlogP: 3.882	Reactive groups: 0

Topological Properties
Globularity: 0.0321214	Sterimol/B1: 2.14489	Sterimol/B2: 2.55694	Sterimol/B3: 5.57405
Sterimol/B4: 7.23108	Sterimol/L: 19.3732

Surface and Volume Properties
Accessible surface: 655.197	Positive charged surface: 434.631	Negative charged surface: 215.156	Volume: 362.375
Hydrophobic surface: 468.784	Hydrophilic surface: 186.413

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.