MMsINC Database Search


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MMsINC code: MMs02519011

Type: Neutral
Formula: C₂₄H₂₂N₃+

SMILES:

[n+]1(n-2c(c3c1cccc3)/C(/c1c-2cccc1)=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C24H22N3/c1-25(2)18-14-12-17(13-15-18)16-21-19-8-4-7-11-23(19)27-24(21)20-9-5-6-10-22(20)26(27)3/h4-16H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.54 kcal/mol

Physical Properties
Molecular Weight: 352.461 g/mol	logS: -5.71469	SlogP: 4.59979	Reactive groups: 0

Topological Properties
Globularity: 0.0515981	Sterimol/B1: 3.28592	Sterimol/B2: 3.31786	Sterimol/B3: 3.49498
Sterimol/B4: 8.18176	Sterimol/L: 16.3699

Surface and Volume Properties
Accessible surface: 595.415	Positive charged surface: 399.462	Negative charged surface: 192.146	Volume: 362.5
Hydrophobic surface: 565.36	Hydrophilic surface: 30.055

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: 0

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Ions/Tautomers related molecules: no related molecules available.