MMsINC Database Search


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MMsINC code: MMs02525954

Type: Neutral
Formula: C₂₂H₁₉N₂+

SMILES:

[nH+]1ccn(c1)C(c1ccc(cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5815 kcal/mol

Physical Properties
Molecular Weight: 311.408 g/mol	logS: -5.8209	SlogP: 4.7024	Reactive groups: 0

Topological Properties
Globularity: 0.115793	Sterimol/B1: 3.53447	Sterimol/B2: 4.10205	Sterimol/B3: 5.17612
Sterimol/B4: 6.14862	Sterimol/L: 15.6686

Surface and Volume Properties
Accessible surface: 586.11	Positive charged surface: 384.952	Negative charged surface: 196.385	Volume: 330.375
Hydrophobic surface: 501.813	Hydrophilic surface: 84.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs02525955
NIH-ZINC03812958