MMsINC Database Search


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MMsINC code: MMs02295181

Type: Neutral
Formula: C₂₁H₂₂N₃+

SMILES:

[n+]1(n-2c(cc1C)/C(/c1c-2cccc1)=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C21H22N3/c1-15-13-21-19(14-16-9-11-17(12-10-16)22(2)3)18-7-5-6-8-20(18)24(21)23(15)4/h5-14H,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.129 kcal/mol

Physical Properties
Molecular Weight: 316.428 g/mol	logS: -4.1814	SlogP: 3.75501	Reactive groups: 0

Topological Properties
Globularity: 0.0388234	Sterimol/B1: 2.56836	Sterimol/B2: 3.14563	Sterimol/B3: 3.59237
Sterimol/B4: 7.87194	Sterimol/L: 17.0241

Surface and Volume Properties
Accessible surface: 584.365	Positive charged surface: 417.311	Negative charged surface: 167.054	Volume: 334.125
Hydrophobic surface: 562.014	Hydrophilic surface: 22.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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.