MMsINC Database Search


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MMsINC code: MMs02561886

Type: Neutral
Formula: C₂₃H₂₇N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCCCC1)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H27N3/c1-23(2,3)18-13-11-17(12-14-18)21-24-20-10-6-5-9-19(20)22(25-21)26-15-7-4-8-16-26/h5-6,9-14H,4,7-8,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.847 kcal/mol

Physical Properties
Molecular Weight: 345.49 g/mol	logS: -7.83248	SlogP: 5.5846	Reactive groups: 0

Topological Properties
Globularity: 0.0537076	Sterimol/B1: 2.37525	Sterimol/B2: 4.87381	Sterimol/B3: 5.6756
Sterimol/B4: 6.8069	Sterimol/L: 15.5793

Surface and Volume Properties
Accessible surface: 639.631	Positive charged surface: 429.214	Negative charged surface: 201.088	Volume: 363.125
Hydrophobic surface: 554.651	Hydrophilic surface: 84.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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.