MMsINC Database Search


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MMsINC code: MMs00962113

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NCCOC

InChI:

InChI=1/C20H24N4O3/c1-26-13-12-21-19(25)10-9-18-23-17-4-3-11-22-20(17)24(18)14-15-5-7-16(27-2)8-6-15/h3-8,11H,9-10,12-14H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4478 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -3.55977	SlogP: 2.44977	Reactive groups: 0

Topological Properties
Globularity: 0.0722095	Sterimol/B1: 2.54395	Sterimol/B2: 5.26949	Sterimol/B3: 5.80187
Sterimol/B4: 7.69617	Sterimol/L: 18.2419

Surface and Volume Properties
Accessible surface: 674.682	Positive charged surface: 518.491	Negative charged surface: 156.191	Volume: 361.375
Hydrophobic surface: 575.906	Hydrophilic surface: 98.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.