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MMsINC code: MMs02853390

Type: Ionized
Formula: C₁₈H₂₁N₂O+

SMILES:

Oc1cc2c(C3[NH2+]CCCC3C2c2ccc(N)cc2)cc1

InChI:

InChI=1/C18H20N2O/c19-12-5-3-11(4-6-12)17-15-2-1-9-20-18(15)14-8-7-13(21)10-16(14)17/h3-8,10,15,17-18,20-21H,1-2,9,19H2/p+1/t15-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0839 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -2.91496	SlogP: 2.2299	Reactive groups: 0

Topological Properties
Globularity: 0.128866	Sterimol/B1: 2.37709	Sterimol/B2: 4.6093	Sterimol/B3: 4.70712
Sterimol/B4: 7.56324	Sterimol/L: 13.0099

Surface and Volume Properties
Accessible surface: 517.647	Positive charged surface: 376.409	Negative charged surface: 141.238	Volume: 287
Hydrophobic surface: 369.081	Hydrophilic surface: 148.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02853389
PUBCHEM-ZINC02017660