MMsINC Database Search


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MMsINC code: MMs02410866

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(N)C1Cc2c(N(C1)CCCC)cccc2

InChI:

InChI=1/C14H20N2O/c1-2-3-8-16-10-12(14(15)17)9-11-6-4-5-7-13(11)16/h4-7,12H,2-3,8-10H2,1H3,(H2,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.619 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.5754	SlogP: 1.95067	Reactive groups: 0

Topological Properties
Globularity: 0.049109	Sterimol/B1: 2.75943	Sterimol/B2: 2.97269	Sterimol/B3: 5.11077
Sterimol/B4: 6.66972	Sterimol/L: 13.0966

Surface and Volume Properties
Accessible surface: 479.347	Positive charged surface: 328.944	Negative charged surface: 150.402	Volume: 243.125
Hydrophobic surface: 350.205	Hydrophilic surface: 129.142

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