MMsINC Database Search


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MMsINC code: MMs01911364

Type: Ionized
Formula: C₂₃H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ccncc1

InChI:

InChI=1/C23H23N3O/c27-23(21-11-13-24-14-12-21)26-17-15-25(16-18-26)22(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8647 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -3.72502	SlogP: 2.3074	Reactive groups: 0

Topological Properties
Globularity: 0.126733	Sterimol/B1: 2.19678	Sterimol/B2: 3.64425	Sterimol/B3: 3.97002
Sterimol/B4: 9.43396	Sterimol/L: 15.9965

Surface and Volume Properties
Accessible surface: 641.854	Positive charged surface: 431.712	Negative charged surface: 210.142	Volume: 369.875
Hydrophobic surface: 580.899	Hydrophilic surface: 60.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01911363
IBS-ZINC04997536