MMsINC Database Search


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MMsINC code: MMs02147518

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

O=C(N(C)C)c1[nH]c(C)c(CC)c1C

InChI:

InChI=1/C11H18N2O/c1-6-9-7(2)10(12-8(9)3)11(14)13(4)5/h12H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.363 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -1.17071	SlogP: 1.89571	Reactive groups: 0

Topological Properties
Globularity: 0.122854	Sterimol/B1: 2.82894	Sterimol/B2: 3.29155	Sterimol/B3: 4.00389
Sterimol/B4: 6.01198	Sterimol/L: 12.3171

Surface and Volume Properties
Accessible surface: 421.939	Positive charged surface: 318.54	Negative charged surface: 103.399	Volume: 211.875
Hydrophobic surface: 336.923	Hydrophilic surface: 85.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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.