MMsINC Database Search


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MMsINC code: MMs00088815

Type: Ionized
Formula: C₁₈H₂₂N₃O+

SMILES:

O=C(Nc1c2CCCc2nc2c1cccc2)C[NH+]1CCCC1

InChI:

InChI=1/C18H21N3O/c22-17(12-21-10-3-4-11-21)20-18-13-6-1-2-8-15(13)19-16-9-5-7-14(16)18/h1-2,6,8H,3-5,7,9-12H2,(H,19,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8857 kcal/mol

Physical Properties
Molecular Weight: 296.394 g/mol	logS: -3.17498	SlogP: 1.34064	Reactive groups: 0

Topological Properties
Globularity: 0.0640014	Sterimol/B1: 2.53885	Sterimol/B2: 3.11013	Sterimol/B3: 3.81791
Sterimol/B4: 9.37835	Sterimol/L: 15.1919

Surface and Volume Properties
Accessible surface: 556.723	Positive charged surface: 412.218	Negative charged surface: 140.956	Volume: 302.625
Hydrophobic surface: 488.135	Hydrophilic surface: 68.588

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

search links for this molecule:

Parent related molecule:

MMs00088814
ASINEX-ZINC00191230