MMsINC Database Search


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MMsINC code: MMs03351217

Type: Neutral
Formula: C₂₄H₂₄N₃O+

SMILES:

O(CC)c1ccc(cc1)C1[n+]2c([nH]c3c2cccc3)-c2c(N1CC)cccc2

InChI:

InChI=1/C24H23N3O/c1-3-26-21-11-7-5-9-19(21)23-25-20-10-6-8-12-22(20)27(23)24(26)17-13-15-18(16-14-17)28-4-2/h5-16,24H,3-4H2,1-2H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.146 kcal/mol

Physical Properties
Molecular Weight: 370.476 g/mol	logS: -6.78954	SlogP: 5.0034	Reactive groups: 0

Topological Properties
Globularity: 0.0777517	Sterimol/B1: 2.28551	Sterimol/B2: 2.51483	Sterimol/B3: 5.45434
Sterimol/B4: 10.292	Sterimol/L: 17.3861

Surface and Volume Properties
Accessible surface: 616.171	Positive charged surface: 407.496	Negative charged surface: 208.676	Volume: 368.375
Hydrophobic surface: 524.364	Hydrophilic surface: 91.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.