MMsINC Database Search


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MMsINC code: MMs03363690

Type: Neutral
Formula: C₁₈H₂₀N₃O+

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2[n+](c1)cccc2)CCCC

InChI:

InChI=1/C18H19N3O/c1-2-3-7-18(22)19-15-10-8-14(9-11-15)16-13-21-12-5-4-6-17(21)20-16/h4-6,8-13H,2-3,7H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9508 kcal/mol

Physical Properties
Molecular Weight: 294.378 g/mol	logS: -5.41974	SlogP: 3.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0110222	Sterimol/B1: 2.54885	Sterimol/B2: 2.97347	Sterimol/B3: 3.37265
Sterimol/B4: 5.95201	Sterimol/L: 20.5913

Surface and Volume Properties
Accessible surface: 587.162	Positive charged surface: 410.655	Negative charged surface: 176.507	Volume: 302.875
Hydrophobic surface: 446.766	Hydrophilic surface: 140.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.