MMsINC Database Search


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MMsINC code: MMs00017775

Type: Neutral
Formula: C₂₀H₂₆N₃O+

SMILES:

O1C2=CC(=[N+](CC)CC)C=CC2=Nc2c1cc(N(CC)CC)cc2

InChI:

InChI=1/C20H26N3O/c1-5-22(6-2)15-9-11-17-19(13-15)24-20-14-16(23(7-3)8-4)10-12-18(20)21-17/h9-14H,5-8H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.642 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -5.11797	SlogP: 3.9447	Reactive groups: 0

Topological Properties
Globularity: 0.0316564	Sterimol/B1: 2.20289	Sterimol/B2: 4.11127	Sterimol/B3: 4.19739
Sterimol/B4: 6.08268	Sterimol/L: 18.1344

Surface and Volume Properties
Accessible surface: 612.532	Positive charged surface: 428.9	Negative charged surface: 183.632	Volume: 339.625
Hydrophobic surface: 484.673	Hydrophilic surface: 127.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.