MMsINC Database Search


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MMsINC code: MMs00517610

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C2CC2(c2ccccc2)c2ccccc2)cc1)C

InChI:

InChI=1/C24H21NO3/c1-28-23(27)17-12-14-20(15-13-17)25-22(26)21-16-24(21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21H,16H2,1H3,(H,25,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.841 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.42218	SlogP: 4.4179	Reactive groups: 0

Topological Properties
Globularity: 0.0619126	Sterimol/B1: 3.02145	Sterimol/B2: 4.90768	Sterimol/B3: 4.99278
Sterimol/B4: 6.46124	Sterimol/L: 19.1986

Surface and Volume Properties
Accessible surface: 655.651	Positive charged surface: 409.079	Negative charged surface: 246.572	Volume: 370
Hydrophobic surface: 575.892	Hydrophilic surface: 79.759

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.