MMsINC Database Search


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MMsINC code: MMs02670518

Type: Neutral
Formula: C₂₁H₂₀N₃+

SMILES:

[n+]1(ccc(cc1)-c1ccccc1)Cc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C21H20N3/c1-15-12-19-20(13-16(15)2)23-21(22-19)14-24-10-8-18(9-11-24)17-6-4-3-5-7-17/h3-13H,14H2,1-2H3,(H,22,23)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1162 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -5.39	SlogP: 4.44894	Reactive groups: 0

Topological Properties
Globularity: 0.081177	Sterimol/B1: 2.9174	Sterimol/B2: 4.33868	Sterimol/B3: 5.40771
Sterimol/B4: 5.54083	Sterimol/L: 18.0429

Surface and Volume Properties
Accessible surface: 595.403	Positive charged surface: 364.875	Negative charged surface: 219.732	Volume: 324.875
Hydrophobic surface: 522.408	Hydrophilic surface: 72.995

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