MMsINC Database Search


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MMsINC code: MMs02379859

Type: Neutral
Formula: C₂₁H₂₃N₂+

SMILES:

[NH+](C)(C)C1c2c(nc3c(c2)cccc3)-c2c(cccc2)C1(C)C

InChI:

InChI=1/C21H22N2/c1-21(2)17-11-7-6-10-15(17)19-16(20(21)23(3)4)13-14-9-5-8-12-18(14)22-19/h5-13,20H,1-4H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8046 kcal/mol

Physical Properties
Molecular Weight: 303.429 g/mol	logS: -4.80307	SlogP: 3.4741	Reactive groups: 0

Topological Properties
Globularity: 0.207569	Sterimol/B1: 2.02524	Sterimol/B2: 5.05898	Sterimol/B3: 6.18442
Sterimol/B4: 6.96716	Sterimol/L: 13.5468

Surface and Volume Properties
Accessible surface: 538.076	Positive charged surface: 363.551	Negative charged surface: 167.39	Volume: 325.125
Hydrophobic surface: 456.888	Hydrophilic surface: 81.188

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02379860
NCID-ZINC02046451