MMsINC Database Search


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MMsINC code: MMs00273000

Type: Tautomer
Formula: C₂₁H₂₆N₂

SMILES:

n1(c2c(cc(cc2)CN2CCCCCC2)c2c1cccc2)CC

InChI:

InChI=1/C21H26N2/c1-2-23-20-10-6-5-9-18(20)19-15-17(11-12-21(19)23)16-22-13-7-3-4-8-14-22/h5-6,9-12,15H,2-4,7-8,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.893 kcal/mol

Physical Properties
Molecular Weight: 306.453 g/mol	logS: -4.57005	SlogP: 5.7232	Reactive groups: 0

Topological Properties
Globularity: 0.121535	Sterimol/B1: 2.36437	Sterimol/B2: 3.15851	Sterimol/B3: 5.41553
Sterimol/B4: 8.25213	Sterimol/L: 15.2653

Surface and Volume Properties
Accessible surface: 569.953	Positive charged surface: 396.468	Negative charged surface: 165.524	Volume: 329.5
Hydrophobic surface: 541.355	Hydrophilic surface: 28.598

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

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

search links for this molecule:

Parent related molecule:

MMs00272999
ASINEX-ZINC02485322