MMsINC Database Search


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MMsINC code: MMs02792949

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

O(CC)c1ccc(NC(c2c3c([nH]c2C)cccc3)c2ccncc2)cc1

InChI:

InChI=1/C23H23N3O/c1-3-27-19-10-8-18(9-11-19)26-23(17-12-14-24-15-13-17)22-16(2)25-21-7-5-4-6-20(21)22/h4-15,23,25-26H,3H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.792 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -4.43988	SlogP: 5.56702	Reactive groups: 0

Topological Properties
Globularity: 0.164399	Sterimol/B1: 4.28393	Sterimol/B2: 4.45064	Sterimol/B3: 5.90892
Sterimol/B4: 6.29084	Sterimol/L: 17.5023

Surface and Volume Properties
Accessible surface: 641.019	Positive charged surface: 421.978	Negative charged surface: 215.962	Volume: 363.5
Hydrophobic surface: 563.257	Hydrophilic surface: 77.762

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.