MMsINC Database Search


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MMsINC code: MMs02427910

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O1c2c(cccc2)C(N(C1c1ccccc1O)c1ccc(OCC)cc1)C#N

InChI:

InChI=1/C23H20N2O3/c1-2-27-17-13-11-16(12-14-17)25-20(15-24)18-7-4-6-10-22(18)28-23(25)19-8-3-5-9-21(19)26/h3-14,20,23,26H,2H2,1H3/t20-,23+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.885 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.32105	SlogP: 5.14438	Reactive groups: 0

Topological Properties
Globularity: 0.104043	Sterimol/B1: 3.3302	Sterimol/B2: 3.55605	Sterimol/B3: 4.65235
Sterimol/B4: 7.79175	Sterimol/L: 17.1087

Surface and Volume Properties
Accessible surface: 621.459	Positive charged surface: 365.649	Negative charged surface: 255.81	Volume: 355.875
Hydrophobic surface: 491.419	Hydrophilic surface: 130.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.