MMsINC Database Search


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MMsINC code: MMs02215170

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(N(CCC)CCC)c1ccncc1

InChI:

InChI=1/C12H18N2O/c1-3-9-14(10-4-2)12(15)11-5-7-13-8-6-11/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0395 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.22484	SlogP: 2.3438	Reactive groups: 0

Topological Properties
Globularity: 0.0817303	Sterimol/B1: 2.80201	Sterimol/B2: 3.17192	Sterimol/B3: 4.10631
Sterimol/B4: 6.23415	Sterimol/L: 12.5257

Surface and Volume Properties
Accessible surface: 439.475	Positive charged surface: 319.536	Negative charged surface: 119.94	Volume: 222.375
Hydrophobic surface: 351.054	Hydrophilic surface: 88.421

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.