MMsINC Database Search


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MMsINC code: MMs03212014

Type: Neutral
Formula: C₂₁H₁₉N₂+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cccc2)c1-c1ccccc1)CC

InChI:

InChI=1/C21H18N2/c1-2-23-20-14-16(22)12-13-18(20)17-10-6-7-11-19(17)21(23)15-8-4-3-5-9-15/h3-14,22H,2H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.585 kcal/mol

Physical Properties
Molecular Weight: 299.397 g/mol	logS: -6.16419	SlogP: 4.816	Reactive groups: 0

Topological Properties
Globularity: 0.0788618	Sterimol/B1: 2.06721	Sterimol/B2: 2.53469	Sterimol/B3: 4.78305
Sterimol/B4: 9.51012	Sterimol/L: 14.3505

Surface and Volume Properties
Accessible surface: 530.934	Positive charged surface: 313.741	Negative charged surface: 202.286	Volume: 306
Hydrophobic surface: 436.788	Hydrophilic surface: 94.146

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.