MMsINC Database Search


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MMsINC code: MMs01131561

Type: Neutral
Formula: C₁₆H₂₅ClN₂

SMILES:

Clc1ccc(cc1)CNCCCN1CCCCC1C

InChI:

InChI=1/C16H25ClN2/c1-14-5-2-3-11-19(14)12-4-10-18-13-15-6-8-16(17)9-7-15/h6-9,14,18H,2-5,10-13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5151 kcal/mol

Physical Properties
Molecular Weight: 280.843 g/mol	logS: -3.04069	SlogP: 3.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0536698	Sterimol/B1: 2.00047	Sterimol/B2: 3.42682	Sterimol/B3: 3.6636
Sterimol/B4: 6.80871	Sterimol/L: 17.9513

Surface and Volume Properties
Accessible surface: 568.867	Positive charged surface: 386.218	Negative charged surface: 182.649	Volume: 295.125
Hydrophobic surface: 527.572	Hydrophilic surface: 41.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01131562
COMGENEX-ZINC04346196