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MMsINC code: MMs03041014

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O(CC)c1ccc2c(cccc2)c1C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C18H24N2O2/c1-2-22-17-8-7-14-5-3-4-6-15(14)18(17)16(21)13-20-11-9-19-10-12-20/h3-8,16,19,21H,2,9-13H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.873 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -3.20065	SlogP: 1.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0808435	Sterimol/B1: 2.45416	Sterimol/B2: 3.29606	Sterimol/B3: 3.74731
Sterimol/B4: 10.8954	Sterimol/L: 14.1303

Surface and Volume Properties
Accessible surface: 563.094	Positive charged surface: 410.8	Negative charged surface: 141.702	Volume: 311.375
Hydrophobic surface: 459.578	Hydrophilic surface: 103.516

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

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:

MMs03041013
PUBCHEM-ZINC03680374