MMsINC Database Search


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MMsINC code: MMs01572279

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)N1CCCc2c1cccc2)=O

InChI:

InChI=1/C25H21NO4/c27-23(26-15-7-9-17-8-1-4-12-20(17)26)16-29-25(28)24-18-10-2-5-13-21(18)30-22-14-6-3-11-19(22)24/h1-6,8,10-14,24H,7,9,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.087 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.29557	SlogP: 4.44677	Reactive groups: 0

Topological Properties
Globularity: 0.0479645	Sterimol/B1: 3.12258	Sterimol/B2: 4.04877	Sterimol/B3: 4.65511
Sterimol/B4: 6.81249	Sterimol/L: 17.8401

Surface and Volume Properties
Accessible surface: 663.723	Positive charged surface: 405.774	Negative charged surface: 257.949	Volume: 378.75
Hydrophobic surface: 615.168	Hydrophilic surface: 48.555

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.