MMsINC Database Search


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MMsINC code: MMs00160876

Type: Neutral
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O(CC(O)Cn1c2cc(C)c(cc2[n+](c1)CC)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H27N2O3/c1-5-23-14-24(22-11-16(3)15(2)10-21(22)23)12-19(26)13-27-20-8-6-18(7-9-20)17(4)25/h6-11,14,19,26H,5,12-13H2,1-4H3/q+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.011 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.79771	SlogP: 3.74084	Reactive groups: 0

Topological Properties
Globularity: 0.0445333	Sterimol/B1: 2.16925	Sterimol/B2: 2.74283	Sterimol/B3: 4.99201
Sterimol/B4: 8.80316	Sterimol/L: 19.3102

Surface and Volume Properties
Accessible surface: 674.747	Positive charged surface: 444.221	Negative charged surface: 230.525	Volume: 375.5
Hydrophobic surface: 533.044	Hydrophilic surface: 141.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.