MMsINC Database Search


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MMsINC code: MMs02239249

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9348 kcal/mol

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

Topological Properties
Globularity: 0.20473	Sterimol/B1: 2.30755	Sterimol/B2: 3.01154	Sterimol/B3: 5.84818
Sterimol/B4: 8.17071	Sterimol/L: 14.4555

Surface and Volume Properties
Accessible surface: 572.191	Positive charged surface: 381.679	Negative charged surface: 190.512	Volume: 332.25
Hydrophobic surface: 523.94	Hydrophilic surface: 48.251

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:

MMs02239247
NCID-ZINC01582101