MMsINC Database Search


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MMsINC code: MMs01030517

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(C(C)C)CCCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2

InChI:

InChI=1/C23H28N2O3/c1-17(2)28-14-8-13-24-15-20-19-11-6-7-12-21(19)25(22(20)23(26)27)16-18-9-4-3-5-10-18/h3-7,9-12,17,24H,8,13-16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6782 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.19834	SlogP: 4.8253	Reactive groups: 0

Topological Properties
Globularity: 0.0364823	Sterimol/B1: 3.08125	Sterimol/B2: 4.06454	Sterimol/B3: 5.76232
Sterimol/B4: 5.85049	Sterimol/L: 20.4219

Surface and Volume Properties
Accessible surface: 691.654	Positive charged surface: 454.768	Negative charged surface: 231.927	Volume: 391.75
Hydrophobic surface: 551.247	Hydrophilic surface: 140.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.