MMsINC Database Search


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MMsINC code: MMs01767355

Type: Neutral
Formula: C₂₁H₂₃N₂O₃+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)n1c3c(cccc3)cc1)c2OC

InChI:

InChI=1/C21H23N2O3/c1-23(2)11-9-15-12-17-19(26-13-25-17)20(24-3)18(15)21(23)22-10-8-14-6-4-5-7-16(14)22/h4-8,10,12,21H,9,11,13H2,1-3H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.196 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -3.17428	SlogP: 3.65347	Reactive groups: 0

Topological Properties
Globularity: 0.184029	Sterimol/B1: 2.49243	Sterimol/B2: 2.53231	Sterimol/B3: 5.72926
Sterimol/B4: 7.82265	Sterimol/L: 14.7825

Surface and Volume Properties
Accessible surface: 547.235	Positive charged surface: 409.288	Negative charged surface: 136.039	Volume: 336.875
Hydrophobic surface: 452.243	Hydrophilic surface: 94.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.