MMsINC Database Search


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MMsINC code: MMs03577188

Type: Neutral
Formula: C₂₃H₃₃N₃O₃

SMILES:

O(CCN(Cc1n(ccc1)C)C(=O)CN(C(=O)c1ccc(cc1)CC)C(C)C)C

InChI:

InChI=1/C23H33N3O3/c1-6-19-9-11-20(12-10-19)23(28)26(18(2)3)17-22(27)25(14-15-29-5)16-21-8-7-13-24(21)4/h7-13,18H,6,14-17H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.838 kcal/mol

Physical Properties
Molecular Weight: 399.535 g/mol	logS: -3.53585	SlogP: 3.73887	Reactive groups: 0

Topological Properties
Globularity: 0.0810547	Sterimol/B1: 4.14349	Sterimol/B2: 4.39984	Sterimol/B3: 5.59889
Sterimol/B4: 6.67177	Sterimol/L: 18.1675

Surface and Volume Properties
Accessible surface: 694.707	Positive charged surface: 492.845	Negative charged surface: 201.863	Volume: 414.5
Hydrophobic surface: 574.542	Hydrophilic surface: 120.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.