MMsINC Database Search


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MMsINC code: MMs01839468

Type: Neutral
Formula: C₂₂H₃₀N₄O₃

SMILES:

o1c2c(ncnc2N(CC(O)C)CC(O)C)c2c3c(CCC3)c(nc12)CC(C)C

InChI:

InChI=1/C22H30N4O3/c1-12(2)8-17-15-6-5-7-16(15)18-19-20(29-22(18)25-17)21(24-11-23-19)26(9-13(3)27)10-14(4)28/h11-14,27-28H,5-10H2,1-4H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.247 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -6.13609	SlogP: 3.02611	Reactive groups: 0

Topological Properties
Globularity: 0.122732	Sterimol/B1: 2.97912	Sterimol/B2: 3.20223	Sterimol/B3: 6.36633
Sterimol/B4: 7.91052	Sterimol/L: 16.6171

Surface and Volume Properties
Accessible surface: 692.937	Positive charged surface: 532.994	Negative charged surface: 154.545	Volume: 391.625
Hydrophobic surface: 464.005	Hydrophilic surface: 228.932

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.