MMsINC Database Search


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MMsINC code: MMs03157976

Type: Neutral
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(C[n+]1cc(n(C)c1N)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H21N3O/c1-14-4-8-16(9-5-14)18-12-23(20(21)22(18)3)13-19(24)17-10-6-15(2)7-11-17/h4-12,21H,13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2528 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -5.51762	SlogP: 3.68714	Reactive groups: 0

Topological Properties
Globularity: 0.0446682	Sterimol/B1: 2.57053	Sterimol/B2: 3.56769	Sterimol/B3: 3.72467
Sterimol/B4: 7.15735	Sterimol/L: 19.2338

Surface and Volume Properties
Accessible surface: 605.039	Positive charged surface: 398.105	Negative charged surface: 206.933	Volume: 329.75
Hydrophobic surface: 485.59	Hydrophilic surface: 119.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.