MMsINC Database Search


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MMsINC code: MMs02633148

Type: Neutral
Formula: C₂₃H₂₅N₃

SMILES:

n1c(nc2c(cccc2)c1NCCC=1CCCCC=1)-c1cc(ccc1)C

InChI:

InChI=1/C23H25N3/c1-17-8-7-11-19(16-17)22-25-21-13-6-5-12-20(21)23(26-22)24-15-14-18-9-3-2-4-10-18/h5-9,11-13,16H,2-4,10,14-15H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7129 kcal/mol

Physical Properties
Molecular Weight: 343.474 g/mol	logS: -7.36907	SlogP: 5.90762	Reactive groups: 0

Topological Properties
Globularity: 0.0400178	Sterimol/B1: 3.13382	Sterimol/B2: 3.49521	Sterimol/B3: 3.53401
Sterimol/B4: 10.9073	Sterimol/L: 16.4162

Surface and Volume Properties
Accessible surface: 656.166	Positive charged surface: 422.302	Negative charged surface: 223.243	Volume: 363.625
Hydrophobic surface: 601.831	Hydrophilic surface: 54.335

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.