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MMsINC code: MMs03067055

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

O(C)c1ccccc1-c1[nH]c2c(cc(cc2C)C)c1CCCC[NH3+]

InChI:

InChI=1/C21H26N2O/c1-14-12-15(2)20-18(13-14)16(8-6-7-11-22)21(23-20)17-9-4-5-10-19(17)24-3/h4-5,9-10,12-13,23H,6-8,11,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0346 kcal/mol

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

Topological Properties
Globularity: 0.200362	Sterimol/B1: 3.32915	Sterimol/B2: 4.50869	Sterimol/B3: 5.40733
Sterimol/B4: 8.62825	Sterimol/L: 13.4706

Surface and Volume Properties
Accessible surface: 641.4	Positive charged surface: 483.117	Negative charged surface: 154.111	Volume: 351.5
Hydrophobic surface: 544.868	Hydrophilic surface: 96.532

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:

MMs03067054
PUBCHEM-ZINC03741679