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MMsINC code: MMs01678410

Type: Neutral
Formula: C₁₇H₂₁N₂O₃+

SMILES:

O(C)c1cc(NC(=O)C([NH2+]CCO)c2ccccc2)ccc1

InChI:

InChI=1/C17H20N2O3/c1-22-15-9-5-8-14(12-15)19-17(21)16(18-10-11-20)13-6-3-2-4-7-13/h2-9,12,16,18,20H,10-11H2,1H3,(H,19,21)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7648 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -2.94526	SlogP: 1.0262	Reactive groups: 0

Topological Properties
Globularity: 0.074783	Sterimol/B1: 2.88114	Sterimol/B2: 4.85979	Sterimol/B3: 5.66485
Sterimol/B4: 5.94649	Sterimol/L: 16.2214

Surface and Volume Properties
Accessible surface: 580.08	Positive charged surface: 407.563	Negative charged surface: 172.517	Volume: 305
Hydrophobic surface: 480.573	Hydrophilic surface: 99.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01678411
ENAMINE-ZINC06586332