MMsINC Database Search


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MMsINC code: MMs00893079

Type: Neutral
Formula: C₂₃H₃₀N₂O₃

SMILES:

O(C(=O)c1cc(n(CC(=O)N(C)C2CCCCC2)c1C)-c1ccccc1)CC

InChI:

InChI=1/C23H30N2O3/c1-4-28-23(27)20-15-21(18-11-7-5-8-12-18)25(17(20)2)16-22(26)24(3)19-13-9-6-10-14-19/h5,7-8,11-12,15,19H,4,6,9-10,13-14,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5144 kcal/mol

Physical Properties
Molecular Weight: 382.504 g/mol	logS: -4.67734	SlogP: 4.69772	Reactive groups: 0

Topological Properties
Globularity: 0.0852569	Sterimol/B1: 2.75741	Sterimol/B2: 3.37164	Sterimol/B3: 5.57957
Sterimol/B4: 8.95192	Sterimol/L: 18.374

Surface and Volume Properties
Accessible surface: 676.698	Positive charged surface: 460.248	Negative charged surface: 216.449	Volume: 394.625
Hydrophobic surface: 596.566	Hydrophilic surface: 80.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.