MMsINC Database Search


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MMsINC code: MMs03389726

Type: Neutral
Formula: C₂₃H₂₂N₃O₂+

SMILES:

O(C)c1cc(ccc1OC)C1[n+]2c([nH]c3c2cccc3)-c2c(N1C)cccc2

InChI:

InChI=1/C23H21N3O2/c1-25-18-10-6-4-8-16(18)22-24-17-9-5-7-11-19(17)26(22)23(25)15-12-13-20(27-2)21(14-15)28-3/h4-14,23H,1-3H3/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.509 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -6.1855	SlogP: 4.2318	Reactive groups: 0

Topological Properties
Globularity: 0.193035	Sterimol/B1: 2.72208	Sterimol/B2: 3.59842	Sterimol/B3: 6.44551
Sterimol/B4: 8.52302	Sterimol/L: 15.8027

Surface and Volume Properties
Accessible surface: 612.166	Positive charged surface: 448.989	Negative charged surface: 163.177	Volume: 359.125
Hydrophobic surface: 551.449	Hydrophilic surface: 60.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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.