MMsINC Database Search


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MMsINC code: MMs00414924

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C22H30N4O3/c1-5-28-18-7-8-20(29-6-2)19(14-18)25-21(27)17-9-11-26(12-10-17)22-23-15(3)13-16(4)24-22/h7-8,13-14,17H,5-6,9-12H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.358 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -4.50414	SlogP: 3.74594	Reactive groups: 0

Topological Properties
Globularity: 0.0662485	Sterimol/B1: 1.969	Sterimol/B2: 4.53635	Sterimol/B3: 4.90207
Sterimol/B4: 11.6306	Sterimol/L: 19.3267

Surface and Volume Properties
Accessible surface: 740.843	Positive charged surface: 553.924	Negative charged surface: 186.919	Volume: 399.5
Hydrophobic surface: 628.564	Hydrophilic surface: 112.279

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.