MMsINC Database Search


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MMsINC code: MMs03357710

Type: Neutral
Formula: C₂₀H₃₀N₃O₂+

SMILES:

O=C1N(C)C(=O)N(CCC[N+](Cc2ccccc2)(CC)CC)C(=C1)C

InChI:

InChI=1/C20H30N3O2/c1-5-23(6-2,16-18-11-8-7-9-12-18)14-10-13-22-17(3)15-19(24)21(4)20(22)25/h7-9,11-12,15H,5-6,10,13-14,16H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7495 kcal/mol

Physical Properties
Molecular Weight: 344.479 g/mol	logS: -2.89883	SlogP: 3.4975	Reactive groups: 0

Topological Properties
Globularity: 0.0777768	Sterimol/B1: 2.3857	Sterimol/B2: 3.42344	Sterimol/B3: 3.55384
Sterimol/B4: 7.29998	Sterimol/L: 16.8972

Surface and Volume Properties
Accessible surface: 590.539	Positive charged surface: 398.107	Negative charged surface: 192.431	Volume: 356.625
Hydrophobic surface: 469.529	Hydrophilic surface: 121.01

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.