MMsINC Database Search


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MMsINC code: MMs03380411

Type: Neutral
Formula: C₂₂H₂₃N₂+

SMILES:

[N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\C1c2c(N=C1C)cccc2)C

InChI:

InChI=1/C22H23N2/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4/h5-14,16H,1-4H3/q+1/b14-13+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.619 kcal/mol

Physical Properties
Molecular Weight: 315.44 g/mol	logS: -5.11914	SlogP: 5.1386	Reactive groups: 0

Topological Properties
Globularity: 0.16404	Sterimol/B1: 2.29727	Sterimol/B2: 2.86259	Sterimol/B3: 6.0219
Sterimol/B4: 7.4538	Sterimol/L: 15.9758

Surface and Volume Properties
Accessible surface: 578.642	Positive charged surface: 376	Negative charged surface: 202.642	Volume: 337.375
Hydrophobic surface: 523.913	Hydrophilic surface: 54.729

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.