MMsINC Database Search


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MMsINC code: MMs01794860

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(C)c1ccc(NCC(O)Cn2c3c(CCN(C)C3=O)c3c2cccc3)cc1

InChI:

InChI=1/C22H25N3O3/c1-24-12-11-19-18-5-3-4-6-20(18)25(21(19)22(24)27)14-16(26)13-23-15-7-9-17(28-2)10-8-15/h3-10,16,23,26H,11-14H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2587 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -3.38436	SlogP: 3.01737	Reactive groups: 0

Topological Properties
Globularity: 0.0511479	Sterimol/B1: 1.98327	Sterimol/B2: 3.12332	Sterimol/B3: 4.41255
Sterimol/B4: 10.7426	Sterimol/L: 18.734

Surface and Volume Properties
Accessible surface: 662.018	Positive charged surface: 478.851	Negative charged surface: 177.7	Volume: 370.75
Hydrophobic surface: 579.977	Hydrophilic surface: 82.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.