MMsINC Database Search


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MMsINC code: MMs03804272

Type: Neutral
Formula: C₂₀H₂₄N₃O₂+

SMILES:

OCCCNc1[n+](c2c([nH]1)cccc2)CC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C20H23N3O2/c1-2-15-8-10-16(11-9-15)19(25)14-23-18-7-4-3-6-17(18)22-20(23)21-12-5-13-24/h3-4,6-11,24H,2,5,12-14H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2232 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -5.16002	SlogP: 2.96137	Reactive groups: 0

Topological Properties
Globularity: 0.0558128	Sterimol/B1: 3.48245	Sterimol/B2: 3.95198	Sterimol/B3: 6.28642
Sterimol/B4: 8.79805	Sterimol/L: 16.0176

Surface and Volume Properties
Accessible surface: 648.966	Positive charged surface: 436.275	Negative charged surface: 212.691	Volume: 340.875
Hydrophobic surface: 501.194	Hydrophilic surface: 147.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.