MMsINC Database Search


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MMsINC code: MMs02269467

Type: Neutral
Formula: C₁₁H₂₂N₂O

SMILES:

O=C(NC1CCC(CC1)C(C)(C)C)N

InChI:

InChI=1/C11H22N2O/c1-11(2,3)8-4-6-9(7-5-8)13-10(12)14/h8-9H,4-7H2,1-3H3,(H3,12,13,14)/t8-,9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.59252 kcal/mol

Physical Properties
Molecular Weight: 198.31 g/mol	logS: -3.24234	SlogP: 2.2596	Reactive groups: 0

Topological Properties
Globularity: 0.11496	Sterimol/B1: 2.01543	Sterimol/B2: 3.31844	Sterimol/B3: 4.13919
Sterimol/B4: 4.81089	Sterimol/L: 13.2851

Surface and Volume Properties
Accessible surface: 418.707	Positive charged surface: 308.015	Negative charged surface: 110.691	Volume: 214.75
Hydrophobic surface: 241.216	Hydrophilic surface: 177.491

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

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Ions/Tautomers related molecules: no related molecules available.