MMsINC Database Search


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MMsINC code: MMs02847546

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.758 kcal/mol

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

Topological Properties
Globularity: 0.126482	Sterimol/B1: 2.04663	Sterimol/B2: 4.71681	Sterimol/B3: 6.60113
Sterimol/B4: 6.95442	Sterimol/L: 15.2325

Surface and Volume Properties
Accessible surface: 577.525	Positive charged surface: 423.288	Negative charged surface: 154.238	Volume: 325
Hydrophobic surface: 553.47	Hydrophilic surface: 24.055

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

MMs02847547
PUBCHEM-ZINC02008191