MMsINC Database Search


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MMsINC code: MMs00958874

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1O)-c1[nH]c(c(n1)-c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C23H20N2O3/c1-27-18-11-8-16(9-12-18)22-21(15-6-4-3-5-7-15)24-23(25-22)17-10-13-20(28-2)19(26)14-17/h3-14,26H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.124 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.20393	SlogP: 5.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0265563	Sterimol/B1: 2.5348	Sterimol/B2: 3.01038	Sterimol/B3: 3.8571
Sterimol/B4: 8.8435	Sterimol/L: 19.474

Surface and Volume Properties
Accessible surface: 649.908	Positive charged surface: 440.706	Negative charged surface: 209.202	Volume: 361.25
Hydrophobic surface: 561.164	Hydrophilic surface: 88.744

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.