MMsINC Database Search


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MMsINC code: MMs00256722

Type: Ionized
Formula: C₁₅H₂₂N₃+

SMILES:

[NH+](CCCNc1cc(nc2c1cccc2)C)(C)C

InChI:

InChI=1/C15H21N3/c1-12-11-15(16-9-6-10-18(2)3)13-7-4-5-8-14(13)17-12/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0206 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -2.15854	SlogP: 1.48972	Reactive groups: 0

Topological Properties
Globularity: 0.0292421	Sterimol/B1: 1.99582	Sterimol/B2: 3.12322	Sterimol/B3: 3.3003
Sterimol/B4: 8.98409	Sterimol/L: 15.7369

Surface and Volume Properties
Accessible surface: 532.689	Positive charged surface: 406.07	Negative charged surface: 121.064	Volume: 269.25
Hydrophobic surface: 445.376	Hydrophilic surface: 87.313

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00256720
ASINEX-ZINC01771931