MMsINC Database Search


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MMsINC code: MMs00172196

Type: Neutral
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C23H29N3O3/c1-4-22(27)26-15-13-25(14-16-26)20-9-7-19(8-10-20)24-23(28)18-5-11-21(12-6-18)29-17(2)3/h5-12,17H,4,13-16H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.218 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -4.41163	SlogP: 3.7847	Reactive groups: 0

Topological Properties
Globularity: 0.0252631	Sterimol/B1: 2.29711	Sterimol/B2: 3.75584	Sterimol/B3: 4.42867
Sterimol/B4: 5.24446	Sterimol/L: 23.8251

Surface and Volume Properties
Accessible surface: 712.246	Positive charged surface: 484.085	Negative charged surface: 228.161	Volume: 397.375
Hydrophobic surface: 564.024	Hydrophilic surface: 148.222

Pharmacophoric Properties
Hydrogen bond donors: 1	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.