MMsINC Database Search


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MMsINC code: MMs03474431

Type: Neutral
Formula: C₁₇H₂₀N₃O+

SMILES:

Oc1ccccc1CNc1[n+](c2c([nH]1)cccc2)CCC

InChI:

InChI=1/C17H19N3O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)18-12-13-7-3-6-10-16(13)21/h3-10H,2,11-12H2,1H3,(H2,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1137 kcal/mol

Physical Properties
Molecular Weight: 282.367 g/mol	logS: -4.00733	SlogP: 3.7159	Reactive groups: 0

Topological Properties
Globularity: 0.0846313	Sterimol/B1: 2.10821	Sterimol/B2: 3.74522	Sterimol/B3: 4.05361
Sterimol/B4: 8.99565	Sterimol/L: 15.8092

Surface and Volume Properties
Accessible surface: 548.753	Positive charged surface: 362.83	Negative charged surface: 185.923	Volume: 288.125
Hydrophobic surface: 431.377	Hydrophilic surface: 117.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.