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MMsINC code: MMs00540366

Type: Ionized
Formula: C₂₂H₃₂N₃O+

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)C[NH+](CCCC)CCCC

InChI:

InChI=1/C22H31N3O/c1-3-5-14-25(15-6-4-2)16-21(26)24-22-17-10-7-8-12-19(17)23-20-13-9-11-18(20)22/h7-8,10,12H,3-6,9,11,13-16H2,1-2H3,(H,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2385 kcal/mol

Physical Properties
Molecular Weight: 354.518 g/mol	logS: -4.711	SlogP: 3.14704	Reactive groups: 0

Topological Properties
Globularity: 0.189421	Sterimol/B1: 2.0819	Sterimol/B2: 3.96639	Sterimol/B3: 5.81274
Sterimol/B4: 10.3653	Sterimol/L: 16.0629

Surface and Volume Properties
Accessible surface: 706.101	Positive charged surface: 516.304	Negative charged surface: 183.576	Volume: 382.375
Hydrophobic surface: 611.625	Hydrophilic surface: 94.476

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00540365
CHEMBLOCK-ZINC03683663