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MMsINC code: MMs03046118

Type: Ionized
Formula: C₂₀H₂₆NO₃+

SMILES:

O(CC)c1cc(C(C)C)c(cc1)C1[NH2+]CCc2c1cc(O)c(O)c2

InChI:

InChI=1/C20H25NO3/c1-4-24-14-5-6-15(16(10-14)12(2)3)20-17-11-19(23)18(22)9-13(17)7-8-21-20/h5-6,9-12,20-23H,4,7-8H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4385 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -4.21081	SlogP: 2.92427	Reactive groups: 0

Topological Properties
Globularity: 0.221593	Sterimol/B1: 2.74826	Sterimol/B2: 3.95893	Sterimol/B3: 5.1187
Sterimol/B4: 8.3811	Sterimol/L: 14.8524

Surface and Volume Properties
Accessible surface: 601.811	Positive charged surface: 436.595	Negative charged surface: 165.216	Volume: 337.75
Hydrophobic surface: 420.494	Hydrophilic surface: 181.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03046117
PUBCHEM-ZINC03696066