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MMsINC code: MMs03628774

Type: Ionized
Formula: C₂₁H₂₂N₃O+

SMILES:

O=C(Nc1ccccc1-c1ccccc1)C([NH2+]Cc1cccnc1)C

InChI:

InChI=1/C21H21N3O/c1-16(23-15-17-8-7-13-22-14-17)21(25)24-20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-14,16,23H,15H2,1H3,(H,24,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.139 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -4.59287	SlogP: 3.1056	Reactive groups: 0

Topological Properties
Globularity: 0.0665359	Sterimol/B1: 2.44118	Sterimol/B2: 4.19032	Sterimol/B3: 5.35003
Sterimol/B4: 7.76297	Sterimol/L: 16.9941

Surface and Volume Properties
Accessible surface: 628.426	Positive charged surface: 406.831	Negative charged surface: 220.849	Volume: 347.5
Hydrophobic surface: 546.257	Hydrophilic surface: 82.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03628773
PUBCHEM-ZINC06235496