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MMsINC code: MMs03043424

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C21H26N2O2/c1-14-11-17(25-3)13-19-18(9-4-5-10-22)21(23-20(14)19)15-7-6-8-16(12-15)24-2/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)=54.4605 kcal/mol

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

Topological Properties
Globularity: 0.0947158	Sterimol/B1: 2.28993	Sterimol/B2: 3.25468	Sterimol/B3: 5.23409
Sterimol/B4: 10.2611	Sterimol/L: 16.3388

Surface and Volume Properties
Accessible surface: 668.04	Positive charged surface: 525.417	Negative charged surface: 137.787	Volume: 354
Hydrophobic surface: 553.78	Hydrophilic surface: 114.26

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

search links for this molecule:

Parent related molecule:

MMs03043423
PUBCHEM-ZINC03690124