MMsINC Database Search


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MMsINC code: MMs03424748

Type: Neutral
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C1N(CC(C1)c1[n+](c2c([nH]1)cccc2)CCCC)c1cc(ccc1)C

InChI:

InChI=1/C22H25N3O/c1-3-4-12-24-20-11-6-5-10-19(20)23-22(24)17-14-21(26)25(15-17)18-9-7-8-16(2)13-18/h5-11,13,17H,3-4,12,14-15H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.872 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -4.85493	SlogP: 4.35082	Reactive groups: 0

Topological Properties
Globularity: 0.0956186	Sterimol/B1: 2.47102	Sterimol/B2: 3.8288	Sterimol/B3: 5.17025
Sterimol/B4: 10.3797	Sterimol/L: 17.3567

Surface and Volume Properties
Accessible surface: 646.886	Positive charged surface: 422.16	Negative charged surface: 224.726	Volume: 360.75
Hydrophobic surface: 548.869	Hydrophilic surface: 98.017

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

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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Ions/Tautomers related molecules: no related molecules available.