MMsINC Database Search


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MMsINC code: MMs03389731

Type: Neutral
Formula: C₂₄H₂₄N₃O₃+

SMILES:

O(C)c1c(OC)cc(cc1OC)C1[n+]2c([nH]c3c2cccc3)-c2c(N1C)cccc2

InChI:

InChI=1/C24H23N3O3/c1-26-18-11-7-5-9-16(18)23-25-17-10-6-8-12-19(17)27(23)24(26)15-13-20(28-2)22(30-4)21(14-15)29-3/h5-14,24H,1-4H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.865 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -6.23588	SlogP: 4.2404	Reactive groups: 0

Topological Properties
Globularity: 0.255488	Sterimol/B1: 3.69032	Sterimol/B2: 4.01419	Sterimol/B3: 6.58021
Sterimol/B4: 8.51703	Sterimol/L: 15.9164

Surface and Volume Properties
Accessible surface: 634.976	Positive charged surface: 480.702	Negative charged surface: 154.274	Volume: 386.75
Hydrophobic surface: 575.346	Hydrophilic surface: 59.63

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.