MMsINC Database Search


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MMsINC code: MMs00768157

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O1CCN(CC1)c1ccc(NC2CC(=O)N(C2=O)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C22H25N3O3/c1-2-16-3-7-19(8-4-16)25-21(26)15-20(22(25)27)23-17-5-9-18(10-6-17)24-11-13-28-14-12-24/h3-10,20,23H,2,11-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.854 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.69788	SlogP: 2.82957	Reactive groups: 0

Topological Properties
Globularity: 0.050445	Sterimol/B1: 2.0759	Sterimol/B2: 3.69507	Sterimol/B3: 3.70922
Sterimol/B4: 8.54469	Sterimol/L: 19.6931

Surface and Volume Properties
Accessible surface: 669.389	Positive charged surface: 449.92	Negative charged surface: 219.469	Volume: 368.875
Hydrophobic surface: 539.529	Hydrophilic surface: 129.86

Pharmacophoric Properties
Hydrogen bond donors: 1	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.