MMsINC Database Search


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MMsINC code: MMs03371786

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(C)c1ccccc1C(Nc1nccc(c1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C23H23N3O/c1-15-12-13-24-21(14-15)26-23(18-9-5-7-11-20(18)27-3)22-16(2)25-19-10-6-4-8-17(19)22/h4-14,23,25H,1-3H3,(H,24,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2989 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -4.89785	SlogP: 5.48534	Reactive groups: 0

Topological Properties
Globularity: 0.335581	Sterimol/B1: 4.17013	Sterimol/B2: 5.8737	Sterimol/B3: 6.05138
Sterimol/B4: 6.69052	Sterimol/L: 14.8716

Surface and Volume Properties
Accessible surface: 626.23	Positive charged surface: 409.327	Negative charged surface: 213.274	Volume: 364.5
Hydrophobic surface: 571.77	Hydrophilic surface: 54.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.