MMsINC Database Search


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MMsINC code: MMs02618771

Type: Neutral
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O(C)c1ccc(N2C3=[N+](CC2(O)c2ccc(cc2)C)CCCC3)cc1

InChI:

InChI=1/C21H25N2O2/c1-16-6-8-17(9-7-16)21(24)15-22-14-4-3-5-20(22)23(21)18-10-12-19(25-2)13-11-18/h6-13,24H,3-5,14-15H2,1-2H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.136 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.17413	SlogP: 3.57532	Reactive groups: 0

Topological Properties
Globularity: 0.241177	Sterimol/B1: 2.40488	Sterimol/B2: 2.79707	Sterimol/B3: 5.71443
Sterimol/B4: 11.1237	Sterimol/L: 14.0247

Surface and Volume Properties
Accessible surface: 600.313	Positive charged surface: 440.727	Negative charged surface: 159.586	Volume: 342.375
Hydrophobic surface: 547.969	Hydrophilic surface: 52.344

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