MMsINC Database Search


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MMsINC code: MMs00527717

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CCC(CC1)C)c1ccncc1

InChI:

InChI=1/C12H16N2O/c1-10-4-8-14(9-5-10)12(15)11-2-6-13-7-3-11/h2-3,6-7,10H,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.577 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.43625	SlogP: 1.9537	Reactive groups: 0

Topological Properties
Globularity: 0.12732	Sterimol/B1: 2.50989	Sterimol/B2: 2.87171	Sterimol/B3: 4.30008
Sterimol/B4: 5.11266	Sterimol/L: 12.742

Surface and Volume Properties
Accessible surface: 419.107	Positive charged surface: 319.215	Negative charged surface: 99.8924	Volume: 211
Hydrophobic surface: 349.733	Hydrophilic surface: 69.374

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.