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MMsINC code: MMs03043484

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCCC[NH3+]

InChI:

InChI=1/C20H24N2O/c1-2-23-16-12-10-15(11-13-16)20-18(8-5-6-14-21)17-7-3-4-9-19(17)22-20/h3-4,7,9-13,22H,2,5-6,8,14,21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3349 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -4.55309	SlogP: 3.79817	Reactive groups: 0

Topological Properties
Globularity: 0.0774597	Sterimol/B1: 3.45205	Sterimol/B2: 3.97618	Sterimol/B3: 4.54324
Sterimol/B4: 8.49911	Sterimol/L: 17.1927

Surface and Volume Properties
Accessible surface: 629.122	Positive charged surface: 456.406	Negative charged surface: 167.238	Volume: 334
Hydrophobic surface: 498.242	Hydrophilic surface: 130.88

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:

MMs03043483
PUBCHEM-ZINC03690217