MMsINC Database Search


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MMsINC code: MMs02238453

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O1CC[NH+](CC1)CCCCNc1nc2c(c3c(cc2)cccc3)c(c1)C

InChI:

InChI=1/C22H27N3O/c1-17-16-21(23-10-4-5-11-25-12-14-26-15-13-25)24-20-9-8-18-6-2-3-7-19(18)22(17)20/h2-3,6-9,16H,4-5,10-15H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8328 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.00146	SlogP: 2.80362	Reactive groups: 0

Topological Properties
Globularity: 0.0145067	Sterimol/B1: 2.08892	Sterimol/B2: 2.81453	Sterimol/B3: 3.61563
Sterimol/B4: 7.37763	Sterimol/L: 21.9982

Surface and Volume Properties
Accessible surface: 666.046	Positive charged surface: 485.268	Negative charged surface: 164.198	Volume: 368
Hydrophobic surface: 577.805	Hydrophilic surface: 88.241

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:

MMs02238452
NCID-ZINC01581025