MMsINC Database Search


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MMsINC code: MMs02004020

Type: Neutral
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCC2

InChI:

InChI=1/C22H27N2O2/c1-16-7-8-17(2)20(14-16)23-15-22(25,24-13-5-4-6-21(23)24)18-9-11-19(26-3)12-10-18/h7-12,14,25H,4-6,13,15H2,1-3H3/q+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.195 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.3346	SlogP: 4.01084	Reactive groups: 0

Topological Properties
Globularity: 0.252618	Sterimol/B1: 2.15594	Sterimol/B2: 3.90267	Sterimol/B3: 5.37565
Sterimol/B4: 9.48154	Sterimol/L: 15.008

Surface and Volume Properties
Accessible surface: 609.591	Positive charged surface: 433.82	Negative charged surface: 175.771	Volume: 361.875
Hydrophobic surface: 555.938	Hydrophilic surface: 53.653

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.