MMsINC Database Search


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MMsINC code: MMs02317574

Type: Ionized
Formula: C₂₁H₂₃N₂O+

SMILES:

O1c2c(N(c3c1cccc3)CCC[NH+](C)C)cc1c(c2)cccc1

InChI:

InChI=1/C21H22N2O/c1-22(2)12-7-13-23-18-10-5-6-11-20(18)24-21-15-17-9-4-3-8-16(17)14-19(21)23/h3-6,8-11,14-15H,7,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0619 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -5.63825	SlogP: 3.6182	Reactive groups: 0

Topological Properties
Globularity: 0.062505	Sterimol/B1: 2.27154	Sterimol/B2: 3.07512	Sterimol/B3: 4.63776
Sterimol/B4: 10.4861	Sterimol/L: 15.2805

Surface and Volume Properties
Accessible surface: 593.554	Positive charged surface: 416.952	Negative charged surface: 166.276	Volume: 335.375
Hydrophobic surface: 529.172	Hydrophilic surface: 64.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02317573
NCID-ZINC01684077