MMsINC Database Search


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MMsINC code: MMs00514135

Type: Neutral
Formula: C₂₃H₂₄N₂O₃

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(=O)N1CCCCC1CC)c1ccc(cc1)C

InChI:

InChI=1/C23H24N2O3/c1-3-17-6-4-5-13-24(17)21(26)16-9-12-19-20(14-16)23(28)25(22(19)27)18-10-7-15(2)8-11-18/h7-12,14,17H,3-6,13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.034 kcal/mol

Physical Properties
Molecular Weight: 376.456 g/mol	logS: -5.55578	SlogP: 4.20032	Reactive groups: 0

Topological Properties
Globularity: 0.0351939	Sterimol/B1: 2.53988	Sterimol/B2: 2.77944	Sterimol/B3: 4.34538
Sterimol/B4: 6.73963	Sterimol/L: 19.4625

Surface and Volume Properties
Accessible surface: 634.82	Positive charged surface: 404.324	Negative charged surface: 230.496	Volume: 363.5
Hydrophobic surface: 521.937	Hydrophilic surface: 112.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.