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MMsINC code: MMs03043422

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C)c1cc(c2[nH]c(-c3cc(ccc3)C)c(c2c1)CCCC[NH3+])C

InChI:

InChI=1/C21H26N2O/c1-14-7-6-8-16(11-14)21-18(9-4-5-10-22)19-13-17(24-3)12-15(2)20(19)23-21/h6-8,11-13,23H,4-5,9-10,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3325 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.86027	SlogP: 4.02491	Reactive groups: 0

Topological Properties
Globularity: 0.104279	Sterimol/B1: 2.41693	Sterimol/B2: 2.52922	Sterimol/B3: 5.9883
Sterimol/B4: 10.4775	Sterimol/L: 14.7388

Surface and Volume Properties
Accessible surface: 652.681	Positive charged surface: 490.782	Negative charged surface: 157.336	Volume: 349.5
Hydrophobic surface: 547.536	Hydrophilic surface: 105.145

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

search links for this molecule:

Parent related molecule:

MMs03043421
PUBCHEM-ZINC03690123