MMsINC Database Search


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MMsINC code: MMs00259123

Type: Neutral
Formula: C₂₁H₃₂N₃O₃+

SMILES:

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

InChI:

InChI=1/C21H31N3O3/c1-5-14-23-17-12-10-9-11-16(17)19(25)18(21(23)27)20(26)22-13-15-24(6-2,7-3)8-4/h9-12H,5-8,13-15H2,1-4H3,(H-,22,25,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.785 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -3.24356	SlogP: 2.705	Reactive groups: 0

Topological Properties
Globularity: 0.0406677	Sterimol/B1: 2.32873	Sterimol/B2: 3.60887	Sterimol/B3: 3.72037
Sterimol/B4: 9.09829	Sterimol/L: 17.6802

Surface and Volume Properties
Accessible surface: 663.17	Positive charged surface: 443.807	Negative charged surface: 219.363	Volume: 380.25
Hydrophobic surface: 460.085	Hydrophilic surface: 203.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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.