MMsINC Database Search


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MMsINC code: MMs00210584

Type: Ionized
Formula: C₂₃H₂₄N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.35 kcal/mol

Physical Properties
Molecular Weight: 358.465 g/mol	logS: -4.3835	SlogP: 2.5559	Reactive groups: 0

Topological Properties
Globularity: 0.0506807	Sterimol/B1: 3.78456	Sterimol/B2: 3.79834	Sterimol/B3: 3.93192
Sterimol/B4: 7.43014	Sterimol/L: 18.6599

Surface and Volume Properties
Accessible surface: 655.918	Positive charged surface: 442.296	Negative charged surface: 208.985	Volume: 373.25
Hydrophobic surface: 584.921	Hydrophilic surface: 70.997

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

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Parent related molecule:

MMs00210583
ASINEX-ZINC00893245