MMsINC Database Search


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MMsINC code: MMs00074479

Type: Neutral
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(CC(O)Cn1c2c([n+](C)c1C)cccc2)c1cc(cc(c1)C)CC

InChI:

InChI=1/C21H27N2O2/c1-5-17-10-15(2)11-19(12-17)25-14-18(24)13-23-16(3)22(4)20-8-6-7-9-21(20)23/h6-12,18,24H,5,13-14H2,1-4H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5423 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -4.66574	SlogP: 3.71051	Reactive groups: 0

Topological Properties
Globularity: 0.095399	Sterimol/B1: 2.76721	Sterimol/B2: 2.88623	Sterimol/B3: 6.38664
Sterimol/B4: 7.02889	Sterimol/L: 17.585

Surface and Volume Properties
Accessible surface: 646.962	Positive charged surface: 449.018	Negative charged surface: 197.944	Volume: 357.25
Hydrophobic surface: 541.477	Hydrophilic surface: 105.485

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.