MMsINC Database Search


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MMsINC code: MMs02677337

Type: Neutral
Formula: C₁₁H₂₂N₂O₂

SMILES:

OCC(NC(=O)NC1CCCCC1)CC

InChI:

InChI=1/C11H22N2O2/c1-2-9(8-14)12-11(15)13-10-6-4-3-5-7-10/h9-10,14H,2-8H2,1H3,(H2,12,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.0284 kcal/mol

Physical Properties
Molecular Weight: 214.309 g/mol	logS: -1.40191	SlogP: 1.3892	Reactive groups: 1

Topological Properties
Globularity: 0.0627107	Sterimol/B1: 2.03407	Sterimol/B2: 2.81325	Sterimol/B3: 3.30504
Sterimol/B4: 6.22231	Sterimol/L: 13.781

Surface and Volume Properties
Accessible surface: 461.326	Positive charged surface: 368.641	Negative charged surface: 92.6852	Volume: 225.75
Hydrophobic surface: 344.835	Hydrophilic surface: 116.491

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.