MMsINC Database Search


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MMsINC code: MMs01030480

Type: Neutral
Formula: C₂₃H₂₈N₂O₃

SMILES:

O(CCCNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cccc2)CC

InChI:

InChI=1/C23H28N2O3/c1-3-28-14-6-13-24-15-20-19-7-4-5-8-21(19)25(22(20)23(26)27)16-18-11-9-17(2)10-12-18/h4-5,7-12,24H,3,6,13-16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8144 kcal/mol

Physical Properties
Molecular Weight: 380.488 g/mol	logS: -4.34505	SlogP: 4.74522	Reactive groups: 0

Topological Properties
Globularity: 0.0460134	Sterimol/B1: 3.24769	Sterimol/B2: 4.18063	Sterimol/B3: 4.37475
Sterimol/B4: 7.12312	Sterimol/L: 21.6598

Surface and Volume Properties
Accessible surface: 703.6	Positive charged surface: 477.625	Negative charged surface: 220.777	Volume: 391.375
Hydrophobic surface: 578.354	Hydrophilic surface: 125.246

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.