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MMsINC code: MMs03066014

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C)c1cc(OC)ccc1-c1[nH]c2c(cccc2C)c1CCCC[NH3+]

InChI:

InChI=1/C21H26N2O2/c1-14-7-6-9-16-17(8-4-5-12-22)21(23-20(14)16)18-11-10-15(24-2)13-19(18)25-3/h6-7,9-11,13,23H,4-5,8,12,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0511 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.43673	SlogP: 3.72509	Reactive groups: 0

Topological Properties
Globularity: 0.232913	Sterimol/B1: 2.16397	Sterimol/B2: 2.9344	Sterimol/B3: 6.78965
Sterimol/B4: 12.2622	Sterimol/L: 15.9718

Surface and Volume Properties
Accessible surface: 657.543	Positive charged surface: 515.54	Negative charged surface: 137.675	Volume: 357.625
Hydrophobic surface: 552.471	Hydrophilic surface: 105.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03066013
PUBCHEM-ZINC03739784