MMsINC Database Search


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MMsINC code: MMs03963025

Type: Ionized
Formula: C₂₃H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)c1ncccc1

InChI:

InChI=1/C23H23N3O/c27-23(21-13-7-8-14-24-21)26-17-15-25(16-18-26)22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/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)=110.421 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -3.87794	SlogP: 2.3074	Reactive groups: 0

Topological Properties
Globularity: 0.101405	Sterimol/B1: 2.19256	Sterimol/B2: 3.57429	Sterimol/B3: 4.16033
Sterimol/B4: 9.44673	Sterimol/L: 16.6208

Surface and Volume Properties
Accessible surface: 645.118	Positive charged surface: 417.151	Negative charged surface: 227.968	Volume: 371.5
Hydrophobic surface: 590.715	Hydrophilic surface: 54.403

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:

MMs03963024
VITASM-ZINC04739542