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MMsINC code: MMs01133834

Type: Ionized
Formula: C₂₂H₃₁N₂O+

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)CC[NH2+]CCCC

InChI:

InChI=1/C22H30N2O/c1-2-3-16-23-17-15-22(25)24-18-14-21(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21,23H,2-3,14-18H2,1H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8362 kcal/mol

Physical Properties
Molecular Weight: 339.503 g/mol	logS: -4.10538	SlogP: 3.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0378079	Sterimol/B1: 3.91904	Sterimol/B2: 3.94094	Sterimol/B3: 4.53904
Sterimol/B4: 6.84814	Sterimol/L: 21.718

Surface and Volume Properties
Accessible surface: 709.591	Positive charged surface: 499.071	Negative charged surface: 210.521	Volume: 379.375
Hydrophobic surface: 604.288	Hydrophilic surface: 105.303

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs01133833
COMGENEX-ZINC04375294