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MMsINC code: MMs03495232

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O=C(NCc1ccccc1)C([NH2+]Cc1ccccc1)C

InChI:

InChI=1/C17H20N2O/c1-14(18-12-15-8-4-2-5-9-15)17(20)19-13-16-10-6-3-7-11-16/h2-11,14,18H,12-13H2,1H3,(H,19,20)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8045 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.36867	SlogP: 1.9877	Reactive groups: 0

Topological Properties
Globularity: 0.0445758	Sterimol/B1: 2.02239	Sterimol/B2: 2.86055	Sterimol/B3: 4.01487
Sterimol/B4: 6.25087	Sterimol/L: 18.4224

Surface and Volume Properties
Accessible surface: 566.698	Positive charged surface: 354.245	Negative charged surface: 212.453	Volume: 291.5
Hydrophobic surface: 487.543	Hydrophilic surface: 79.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03495231
PUBCHEM-ZINC06020110