MMsINC Database Search


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MMsINC code: MMs00662315

Type: Neutral
Formula: C₂₄H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(CC(=O)c2ccccc2)c2ccccc2)cc1)CC

InChI:

InChI=1/C24H23NO3/c1-2-28-24(27)20-13-15-21(16-14-20)25-22(18-9-5-3-6-10-18)17-23(26)19-11-7-4-8-12-19/h3-16,22,25H,2,17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.98 kcal/mol

Physical Properties
Molecular Weight: 373.452 g/mol	logS: -5.63935	SlogP: 5.385	Reactive groups: 0

Topological Properties
Globularity: 0.0816131	Sterimol/B1: 2.29502	Sterimol/B2: 4.82561	Sterimol/B3: 5.98351
Sterimol/B4: 8.60819	Sterimol/L: 19.6017

Surface and Volume Properties
Accessible surface: 692.315	Positive charged surface: 405.972	Negative charged surface: 286.343	Volume: 377.5
Hydrophobic surface: 600.728	Hydrophilic surface: 91.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.