MMsINC Database Search


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MMsINC code: MMs00786468

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O=C(N1c2c(CCc3c1cccc3)cccc2)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C22H27N3O/c1-2-23-13-15-24(16-14-23)17-22(26)25-20-9-5-3-7-18(20)11-12-19-8-4-6-10-21(19)25/h3-10H,2,11-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.479 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -3.77118	SlogP: 1.67024	Reactive groups: 0

Topological Properties
Globularity: 0.0927484	Sterimol/B1: 4.10852	Sterimol/B2: 4.26614	Sterimol/B3: 5.30555
Sterimol/B4: 6.81419	Sterimol/L: 17.0647

Surface and Volume Properties
Accessible surface: 629.326	Positive charged surface: 453.578	Negative charged surface: 175.748	Volume: 369.125
Hydrophobic surface: 563.729	Hydrophilic surface: 65.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00786467
CHEMBRIDGE-ZINC04776941