MMsINC Database Search


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MMsINC code: MMs02847548

Type: Neutral
Formula: C₂₀H₂₆N₂

SMILES:

N(CCCN1CC(c2c1cccc2)(C)c1ccccc1)(C)C

InChI:

InChI=1/C20H26N2/c1-20(17-10-5-4-6-11-17)16-22(15-9-14-21(2)3)19-13-8-7-12-18(19)20/h4-8,10-13H,9,14-16H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.107 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -3.44005	SlogP: 3.7643	Reactive groups: 0

Topological Properties
Globularity: 0.207395	Sterimol/B1: 3.25707	Sterimol/B2: 5.18665	Sterimol/B3: 5.81429
Sterimol/B4: 6.35103	Sterimol/L: 13.7433

Surface and Volume Properties
Accessible surface: 556.74	Positive charged surface: 417.488	Negative charged surface: 139.252	Volume: 326
Hydrophobic surface: 522.492	Hydrophilic surface: 34.248

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

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Ions/Tautomers related molecules

MMs02847549
PUBCHEM-ZINC02008192