MMsINC Database Search


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MMsINC code: MMs00691886

Type: Tautomer
Formula: C₂₁H₂₈N₂

SMILES:

N(Cc1ccccc1)(C)C1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C21H28N2/c1-22(18-20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2716 kcal/mol

Physical Properties
Molecular Weight: 308.469 g/mol	logS: -3.53597	SlogP: 4.09187	Reactive groups: 0

Topological Properties
Globularity: 0.0540143	Sterimol/B1: 2.12839	Sterimol/B2: 3.65766	Sterimol/B3: 3.86941
Sterimol/B4: 5.0283	Sterimol/L: 20.5391

Surface and Volume Properties
Accessible surface: 608.699	Positive charged surface: 424.436	Negative charged surface: 184.264	Volume: 341.5
Hydrophobic surface: 601.428	Hydrophilic surface: 7.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00691885
CHEMBRIDGE-ZINC01229372