MMsINC Database Search


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MMsINC code: MMs02347363

Type: Neutral
Formula: C₁₂H₂₂N₂O₂

SMILES:

O=C1NC(CCCC)C(=O)NC1CCCC

InChI:

InChI=1/C12H22N2O2/c1-3-5-7-9-11(15)14-10(8-6-4-2)12(16)13-9/h9-10H,3-8H2,1-2H3,(H,13,16)(H,14,15)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6258 kcal/mol

Physical Properties
Molecular Weight: 226.32 g/mol	logS: -3.20336	SlogP: 1.35	Reactive groups: 0

Topological Properties
Globularity: 0.111694	Sterimol/B1: 2.5136	Sterimol/B2: 3.93263	Sterimol/B3: 4.70588
Sterimol/B4: 5.55034	Sterimol/L: 14.3774

Surface and Volume Properties
Accessible surface: 481.321	Positive charged surface: 343.019	Negative charged surface: 138.302	Volume: 237.875
Hydrophobic surface: 314.209	Hydrophilic surface: 167.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.