MMsINC Database Search


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MMsINC code: MMs03211977

Type: Neutral
Formula: C₂₃H₂₄N₃O+

SMILES:

O1C2=CC(=[N+](CC)CC)C=CC2=Nc2c1cc(Nc1ccccc1C)cc2

InChI:

InChI=1/C23H23N3O/c1-4-26(5-2)18-11-13-21-23(15-18)27-22-14-17(10-12-20(22)25-21)24-19-9-7-6-8-16(19)3/h6-15H,4-5H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.597 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -6.31693	SlogP: 5.15052	Reactive groups: 0

Topological Properties
Globularity: 0.0374877	Sterimol/B1: 2.44232	Sterimol/B2: 4.86416	Sterimol/B3: 5.00037
Sterimol/B4: 6.15899	Sterimol/L: 18.65

Surface and Volume Properties
Accessible surface: 646.518	Positive charged surface: 410.124	Negative charged surface: 236.393	Volume: 362.25
Hydrophobic surface: 572.825	Hydrophilic surface: 73.693

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

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

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Ions/Tautomers related molecules: no related molecules available.