MMsINC Database Search


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MMsINC code: MMs01855129

Type: Neutral
Formula: C₂₄H₂₂N₃O+

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C[n+]1cc(n2CCCc12)-c1ccccc1

InChI:

InChI=1/C24H21N3O/c28-23(25-21-13-6-11-18-8-4-5-12-20(18)21)17-26-16-22(19-9-2-1-3-10-19)27-15-7-14-24(26)27/h1-6,8-13,16H,7,14-15,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.208 kcal/mol

Physical Properties
Molecular Weight: 368.46 g/mol	logS: -6.23968	SlogP: 4.71347	Reactive groups: 0

Topological Properties
Globularity: 0.0719647	Sterimol/B1: 3.05852	Sterimol/B2: 3.88874	Sterimol/B3: 4.07321
Sterimol/B4: 7.6254	Sterimol/L: 19.1776

Surface and Volume Properties
Accessible surface: 659.534	Positive charged surface: 411.007	Negative charged surface: 237.186	Volume: 367.875
Hydrophobic surface: 595.664	Hydrophilic surface: 63.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.