MMsINC Database Search


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MMsINC code: MMs00724159

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(=O)c1c2CCCCc2nc2c1cccc2)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C23H21NO4/c1-27-22(25)16-12-10-15(11-13-16)14-28-23(26)21-17-6-2-4-8-19(17)24-20-9-5-3-7-18(20)21/h2,4,6,8,10-13H,3,5,7,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0918 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.59359	SlogP: 4.52354	Reactive groups: 0

Topological Properties
Globularity: 0.0912099	Sterimol/B1: 2.46258	Sterimol/B2: 4.80699	Sterimol/B3: 6.03413
Sterimol/B4: 7.34915	Sterimol/L: 17.3341

Surface and Volume Properties
Accessible surface: 657.926	Positive charged surface: 423.081	Negative charged surface: 229.999	Volume: 358.25
Hydrophobic surface: 566.459	Hydrophilic surface: 91.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.