MMsINC Database Search


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MMsINC code: MMs02239252

Type: Ionized
Formula: C₂₀H₂₇N₂+

SMILES:

[NH+]1(Cc2ccccc2)C(CN(CC1C)Cc1ccccc1)C

InChI:

InChI=1/C20H26N2/c1-17-13-21(15-19-9-5-3-6-10-19)14-18(2)22(17)16-20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3768 kcal/mol

Physical Properties
Molecular Weight: 295.45 g/mol	logS: -3.70099	SlogP: 2.8971	Reactive groups: 0

Topological Properties
Globularity: 0.140072	Sterimol/B1: 2.04577	Sterimol/B2: 4.14271	Sterimol/B3: 5.82492
Sterimol/B4: 6.47825	Sterimol/L: 15.116

Surface and Volume Properties
Accessible surface: 574.715	Positive charged surface: 385.878	Negative charged surface: 188.837	Volume: 334.75
Hydrophobic surface: 531.535	Hydrophilic surface: 43.18

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

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:

Parent related molecule:

MMs02239250
NCID-ZINC01582102