MMsINC Database Search


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MMsINC code: MMs00668201

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C(CCN1C(=O)c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H21NO3/c1-28-19-13-11-18(12-14-19)20(17-7-3-2-4-8-17)15-16-25-23(26)21-9-5-6-10-22(21)24(25)27/h2-14,20H,15-16H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7255 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -5.65871	SlogP: 4.5134	Reactive groups: 0

Topological Properties
Globularity: 0.11055	Sterimol/B1: 2.11938	Sterimol/B2: 3.7347	Sterimol/B3: 4.50807
Sterimol/B4: 10.0896	Sterimol/L: 17.5523

Surface and Volume Properties
Accessible surface: 652.176	Positive charged surface: 393.657	Negative charged surface: 258.52	Volume: 368.25
Hydrophobic surface: 569.196	Hydrophilic surface: 82.98

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.