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MMsINC code: MMs03065102

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(CCC)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C20H22N2O/c1-2-13-23-15-9-7-14(8-10-15)19-20-17(11-12-21-19)16-5-3-4-6-18(16)22-20/h3-10,19,21-22H,2,11-13H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5762 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.07494	SlogP: 3.26107	Reactive groups: 0

Topological Properties
Globularity: 0.0743452	Sterimol/B1: 2.65425	Sterimol/B2: 4.55601	Sterimol/B3: 4.96555
Sterimol/B4: 6.64464	Sterimol/L: 17.446

Surface and Volume Properties
Accessible surface: 600.431	Positive charged surface: 423.608	Negative charged surface: 171.818	Volume: 320.875
Hydrophobic surface: 518.411	Hydrophilic surface: 82.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03065101
PUBCHEM-ZINC03738072