MMsINC Database Search


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MMsINC code: MMs00869293

Type: Neutral
Formula: C₂₄H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1Nc1ccccc1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H23N3/c1-24(2,3)18-15-13-17(14-16-18)22-26-21-12-8-7-11-20(21)23(27-22)25-19-9-5-4-6-10-19/h4-16H,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.192 kcal/mol

Physical Properties
Molecular Weight: 353.469 g/mol	logS: -8.77124	SlogP: 6.3379	Reactive groups: 0

Topological Properties
Globularity: 0.0369096	Sterimol/B1: 2.38223	Sterimol/B2: 4.86531	Sterimol/B3: 5.86483
Sterimol/B4: 7.99041	Sterimol/L: 15.8858

Surface and Volume Properties
Accessible surface: 626.019	Positive charged surface: 363.658	Negative charged surface: 251.547	Volume: 368.625
Hydrophobic surface: 534.952	Hydrophilic surface: 91.067

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

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.