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MMsINC code: MMs03065106

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O(CCC)c1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H24N2O/c1-3-12-24-16-7-5-15(6-8-16)20-21-17(10-11-22-20)18-13-14(2)4-9-19(18)23-21/h4-9,13,20,22-23H,3,10-12H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7694 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.54886	SlogP: 3.56949	Reactive groups: 0

Topological Properties
Globularity: 0.0666456	Sterimol/B1: 2.62671	Sterimol/B2: 3.20266	Sterimol/B3: 4.82531
Sterimol/B4: 7.63597	Sterimol/L: 18.7149

Surface and Volume Properties
Accessible surface: 626.969	Positive charged surface: 447.449	Negative charged surface: 173.965	Volume: 337.75
Hydrophobic surface: 545.555	Hydrophilic surface: 81.414

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:

MMs03065105
PUBCHEM-ZINC03738074