MMsINC Database Search


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MMsINC code: MMs03788663

Type: Ionized
Formula: C₂₂H₂₄N₃O+

SMILES:

O(C)c1ccc2ncccc2c1-c1[nH]c2c(cccc2)c1CCCC[NH3+]

InChI:

InChI=1/C22H23N3O/c1-26-20-12-11-18-17(9-6-14-24-18)21(20)22-16(8-4-5-13-23)15-7-2-3-10-19(15)25-22/h2-3,6-7,9-12,14,25H,4-5,8,13,23H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7269 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -4.81442	SlogP: 3.95627	Reactive groups: 0

Topological Properties
Globularity: 0.392643	Sterimol/B1: 2.12193	Sterimol/B2: 3.99617	Sterimol/B3: 8.80389
Sterimol/B4: 9.30595	Sterimol/L: 13.7181

Surface and Volume Properties
Accessible surface: 634.954	Positive charged surface: 471.272	Negative charged surface: 157.063	Volume: 356.25
Hydrophobic surface: 510.099	Hydrophilic surface: 124.855

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:

MMs03788662
PUBCHEM-ZINC06545150