MMsINC Database Search


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MMsINC code: MMs03476902

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C23H21NO3/c1-2-15-10-12-16(13-11-15)21(25)14-27-23(26)22-17-6-3-4-8-19(17)24-20-9-5-7-18(20)22/h3-4,6,8,10-13H,2,5,7,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7277 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.01713	SlogP: 4.32551	Reactive groups: 0

Topological Properties
Globularity: 0.0417008	Sterimol/B1: 3.62995	Sterimol/B2: 4.26429	Sterimol/B3: 5.22963
Sterimol/B4: 6.66789	Sterimol/L: 18.6648

Surface and Volume Properties
Accessible surface: 653.354	Positive charged surface: 389.671	Negative charged surface: 257.983	Volume: 352.375
Hydrophobic surface: 543.99	Hydrophilic surface: 109.364

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.