MMsINC Database Search


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MMsINC code: MMs00283580

Type: Neutral
Formula: C₁₉H₂₈N₃O₃+

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCC[N+](CCC)(CC)CC)cccc2

InChI:

InChI=1/C19H27N3O3/c1-4-12-22(5-2,6-3)13-11-20-18(24)16-17(23)14-9-7-8-10-15(14)21-19(16)25/h7-10H,4-6,11-13H2,1-3H3,(H2-,20,21,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.532 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.02234	SlogP: 2.2906	Reactive groups: 0

Topological Properties
Globularity: 0.0563251	Sterimol/B1: 2.26745	Sterimol/B2: 4.12006	Sterimol/B3: 5.36976
Sterimol/B4: 5.72807	Sterimol/L: 19.1136

Surface and Volume Properties
Accessible surface: 617.862	Positive charged surface: 398.221	Negative charged surface: 219.641	Volume: 345.875
Hydrophobic surface: 396.413	Hydrophilic surface: 221.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.