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MMsINC code: MMs02179137

Type: Ionized
Formula: C₁₇H₁₉N₂O+

SMILES:

O=C(NCC1[NH2+]CCc2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-17(14-7-2-1-3-8-14)19-12-16-15-9-5-4-6-13(15)10-11-18-16/h1-9,16,18H,10-12H2,(H,19,20)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0318 kcal/mol

Physical Properties
Molecular Weight: 267.352 g/mol	logS: -3.22533	SlogP: 1.37267	Reactive groups: 0

Topological Properties
Globularity: 0.0501145	Sterimol/B1: 2.93187	Sterimol/B2: 3.62103	Sterimol/B3: 4.18886
Sterimol/B4: 4.55893	Sterimol/L: 16.5856

Surface and Volume Properties
Accessible surface: 509.715	Positive charged surface: 335.803	Negative charged surface: 173.912	Volume: 276.375
Hydrophobic surface: 457.149	Hydrophilic surface: 52.566

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:

MMs02179136
MDPI-ZINC03845798