MMsINC Database Search


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MMsINC code: MMs01240129

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

[nH]1c2c(cccc2)c(C(Nc2cccc(C)c2C)c2ncccc2)c1C

InChI:

InChI=1/C23H23N3/c1-15-9-8-13-19(16(15)2)26-23(21-12-6-7-14-24-21)22-17(3)25-20-11-5-4-10-18(20)22/h4-14,23,25-26H,1-3H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.45 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -4.8496	SlogP: 5.78516	Reactive groups: 0

Topological Properties
Globularity: 0.283696	Sterimol/B1: 2.72928	Sterimol/B2: 4.78257	Sterimol/B3: 5.1568
Sterimol/B4: 8.30464	Sterimol/L: 15.6236

Surface and Volume Properties
Accessible surface: 604.806	Positive charged surface: 361.548	Negative charged surface: 238.547	Volume: 356.25
Hydrophobic surface: 575.234	Hydrophilic surface: 29.572

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.