MMsINC Database Search


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MMsINC code: MMs00004149

Type: Neutral
Formula: C₂₁H₂₀N₃+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CC

InChI:

InChI=1/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.155 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -5.88507	SlogP: 4.3982	Reactive groups: 0

Topological Properties
Globularity: 0.0753656	Sterimol/B1: 2.06934	Sterimol/B2: 2.57285	Sterimol/B3: 4.78051
Sterimol/B4: 9.50409	Sterimol/L: 14.2049

Surface and Volume Properties
Accessible surface: 544.717	Positive charged surface: 346.012	Negative charged surface: 184.062	Volume: 317.375
Hydrophobic surface: 388.817	Hydrophilic surface: 155.9

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