MMsINC Database Search


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MMsINC code: MMs00108118

Type: Neutral
Formula: C₁₇H₂₆N₂

SMILES:

N1(CCN(CC1)Cc1ccccc1C)C1CCCC1

InChI:

InChI=1/C17H26N2/c1-15-6-2-3-7-16(15)14-18-10-12-19(13-11-18)17-8-4-5-9-17/h2-3,6-7,17H,4-5,8-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2479 kcal/mol

Physical Properties
Molecular Weight: 258.409 g/mol	logS: -2.7329	SlogP: 3.32162	Reactive groups: 0

Topological Properties
Globularity: 0.0877801	Sterimol/B1: 2.2527	Sterimol/B2: 2.57226	Sterimol/B3: 4.78763
Sterimol/B4: 6.32234	Sterimol/L: 15.3669

Surface and Volume Properties
Accessible surface: 517.277	Positive charged surface: 396.526	Negative charged surface: 120.752	Volume: 288.875
Hydrophobic surface: 510.072	Hydrophilic surface: 7.205

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:

Ions/Tautomers related molecules

MMs00108119
ASINEX-ZINC00283638