MMsINC Database Search


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MMsINC code: MMs02143363

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(Nc1cc(ccc1)C)NCC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9407 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.53082	SlogP: 2.52652	Reactive groups: 0

Topological Properties
Globularity: 0.0312707	Sterimol/B1: 2.04087	Sterimol/B2: 2.9645	Sterimol/B3: 3.14804
Sterimol/B4: 6.61959	Sterimol/L: 14.8079

Surface and Volume Properties
Accessible surface: 459.853	Positive charged surface: 304.975	Negative charged surface: 154.878	Volume: 215.375
Hydrophobic surface: 345.577	Hydrophilic surface: 114.276

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.