MMsINC Database Search


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MMsINC code: MMs01375196

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O=C(NCC(c1ccccc1)c1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C23H20N2O/c26-23(18-11-5-2-6-12-18)25-15-20(17-9-3-1-4-10-17)21-16-24-22-14-8-7-13-19(21)22/h1-14,16,20,24H,15H2,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.891 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -5.29274	SlogP: 4.7298	Reactive groups: 0

Topological Properties
Globularity: 0.142455	Sterimol/B1: 2.53615	Sterimol/B2: 3.92343	Sterimol/B3: 4.19528
Sterimol/B4: 8.24905	Sterimol/L: 17.1447

Surface and Volume Properties
Accessible surface: 622.908	Positive charged surface: 333.763	Negative charged surface: 283.783	Volume: 345.5
Hydrophobic surface: 543.761	Hydrophilic surface: 79.147

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

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.