MMsINC Database Search


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MMsINC code: MMs03395057

Type: Neutral
Formula: C₂₁H₂₀N₃O₂+

SMILES:

o1c2nc[n+](CCCO)c(N)c2c(c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O2/c22-20-18-17(15-8-3-1-4-9-15)19(16-10-5-2-6-11-16)26-21(18)23-14-24(20)12-7-13-25/h1-6,8-11,14,22,25H,7,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1153 kcal/mol

Physical Properties
Molecular Weight: 346.41 g/mol	logS: -7.22012	SlogP: 3.6803	Reactive groups: 0

Topological Properties
Globularity: 0.0662488	Sterimol/B1: 2.52702	Sterimol/B2: 3.27956	Sterimol/B3: 3.97395
Sterimol/B4: 8.69891	Sterimol/L: 17.4085

Surface and Volume Properties
Accessible surface: 598.367	Positive charged surface: 401.938	Negative charged surface: 191.712	Volume: 339.375
Hydrophobic surface: 443.952	Hydrophilic surface: 154.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.