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MMsINC code: MMs01637430

Type: Ionized
Formula: C₁₇H₂₁N₂O+

SMILES:

O=C(Nc1ccc(cc1)C)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C17H20N2O/c1-13-8-10-16(11-9-13)19-17(20)12-18-14(2)15-6-4-3-5-7-15/h3-11,14,18H,12H2,1-2H3,(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)=54.5951 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -3.89855	SlogP: 2.35362	Reactive groups: 0

Topological Properties
Globularity: 0.0400489	Sterimol/B1: 3.09213	Sterimol/B2: 3.51657	Sterimol/B3: 3.94386
Sterimol/B4: 5.69614	Sterimol/L: 17.8479

Surface and Volume Properties
Accessible surface: 560.578	Positive charged surface: 351.308	Negative charged surface: 209.27	Volume: 290.25
Hydrophobic surface: 478.467	Hydrophilic surface: 82.111

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

search links for this molecule:

Parent related molecule:

MMs01637429
ENAMINE-ZINC05752743