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MMsINC code: MMs00579511

Type: Ionized
Formula: C₂₅H₂₄N₃O+

SMILES:

O=C(Nc1c2ncccc2ccc1)C[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C25H23N3O/c29-24(27-23-15-7-13-22-14-8-16-26-25(22)23)19-28(17-20-9-3-1-4-10-20)18-21-11-5-2-6-12-21/h1-16H,17-19H2,(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9807 kcal/mol

Physical Properties
Molecular Weight: 382.487 g/mol	logS: -5.58481	SlogP: 3.9914	Reactive groups: 0

Topological Properties
Globularity: 0.126318	Sterimol/B1: 2.097	Sterimol/B2: 4.55831	Sterimol/B3: 5.38288
Sterimol/B4: 6.8279	Sterimol/L: 17.9095

Surface and Volume Properties
Accessible surface: 648.672	Positive charged surface: 419.6	Negative charged surface: 224.296	Volume: 393.75
Hydrophobic surface: 598.159	Hydrophilic surface: 50.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00579510
CHEMBLOCK-ZINC04783835