MMsINC Database Search


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MMsINC code: MMs01183522

Type: Neutral
Formula: C₁₈H₂₂N₃O₃+

SMILES:

O1c2cc(ccc2OC1)CN(Cc1ncccc1)C(=O)C[NH+](C)C

InChI:

InChI=1/C18H21N3O3/c1-20(2)12-18(22)21(11-15-5-3-4-8-19-15)10-14-6-7-16-17(9-14)24-13-23-16/h3-9H,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3277 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -1.9163	SlogP: 1.0164	Reactive groups: 0

Topological Properties
Globularity: 0.0860624	Sterimol/B1: 2.71065	Sterimol/B2: 4.01575	Sterimol/B3: 4.06484
Sterimol/B4: 9.38591	Sterimol/L: 14.2401

Surface and Volume Properties
Accessible surface: 584.827	Positive charged surface: 442.704	Negative charged surface: 142.123	Volume: 327.875
Hydrophobic surface: 444.638	Hydrophilic surface: 140.189

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs01183523
COMGENEX-ZINC06688542