MMsINC Database Search


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MMsINC code: MMs01083463

Type: Neutral
Formula: C₂₁H₂₂N₃O+

SMILES:

O(C)c1cc2c([nH]cc2CCNc2[n+](c3c(cc2)cccc3)C)cc1

InChI:

InChI=1/C21H21N3O/c1-24-20-6-4-3-5-15(20)7-10-21(24)22-12-11-16-14-23-19-9-8-17(25-2)13-18(16)19/h3-10,13-14,23H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.135 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -4.12041	SlogP: 4.16797	Reactive groups: 0

Topological Properties
Globularity: 0.0857232	Sterimol/B1: 2.11276	Sterimol/B2: 4.06279	Sterimol/B3: 6.13041
Sterimol/B4: 6.63943	Sterimol/L: 17.589

Surface and Volume Properties
Accessible surface: 614.06	Positive charged surface: 420.018	Negative charged surface: 184.673	Volume: 335.875
Hydrophobic surface: 512.366	Hydrophilic surface: 101.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.