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MMsINC code: MMs01170127

Type: Neutral
Formula: C₂₁H₃₁N₂O₃+

SMILES:

o1c(ccc1C)CN(C(=O)C[NH2+]CCCOCC)CCc1ccccc1

InChI:

InChI=1/C21H30N2O3/c1-3-25-15-7-13-22-16-21(24)23(17-20-11-10-18(2)26-20)14-12-19-8-5-4-6-9-19/h4-6,8-11,22H,3,7,12-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4019 kcal/mol

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -3.73352	SlogP: 2.41569	Reactive groups: 0

Topological Properties
Globularity: 0.0393648	Sterimol/B1: 2.71808	Sterimol/B2: 4.96852	Sterimol/B3: 5.47243
Sterimol/B4: 6.65725	Sterimol/L: 20.9979

Surface and Volume Properties
Accessible surface: 707.051	Positive charged surface: 496.549	Negative charged surface: 210.502	Volume: 386.875
Hydrophobic surface: 609.925	Hydrophilic surface: 97.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01170128
COMGENEX-ZINC04926638