MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02162921

Type: Neutral
Formula: C₁₁H₂₀N₂O

SMILES:

O=C(N1CCCCC1)C1NCCCC1

InChI:

InChI=1/C11H20N2O/c14-11(10-6-2-3-7-12-10)13-8-4-1-5-9-13/h10,12H,1-9H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5625 kcal/mol

Physical Properties
Molecular Weight: 196.294 g/mol	logS: -0.93236	SlogP: 1.141	Reactive groups: 0

Topological Properties
Globularity: 0.105303	Sterimol/B1: 3.1414	Sterimol/B2: 3.21743	Sterimol/B3: 3.4842
Sterimol/B4: 4.84854	Sterimol/L: 12.1625

Surface and Volume Properties
Accessible surface: 408.231	Positive charged surface: 331	Negative charged surface: 77.2309	Volume: 207.75
Hydrophobic surface: 356.352	Hydrophilic surface: 51.879

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02162922
MAYBRIDGE-ZINC04287477