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MMsINC code: MMs02123691

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C(Nc1cc(ccc1)C[NH2+]Cc1cc(NC(=O)C)ccc1)C

InChI:

InChI=1/C18H21N3O2/c1-13(22)20-17-7-3-5-15(9-17)11-19-12-16-6-4-8-18(10-16)21-14(2)23/h3-10,19H,11-12H2,1-2H3,(H,20,22)(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8446 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.28779	SlogP: 2.3998	Reactive groups: 0

Topological Properties
Globularity: 0.0955984	Sterimol/B1: 2.83285	Sterimol/B2: 3.14182	Sterimol/B3: 5.36985
Sterimol/B4: 7.25286	Sterimol/L: 18.7541

Surface and Volume Properties
Accessible surface: 619.714	Positive charged surface: 396.068	Negative charged surface: 223.646	Volume: 320.75
Hydrophobic surface: 484.869	Hydrophilic surface: 134.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02123690
KEYORGANICS-ZINC04106964