MMsINC Database Search


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MMsINC code: MMs03222712

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(N(CC)CC)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.59712 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.92066	SlogP: 2.5044	Reactive groups: 0

Topological Properties
Globularity: 0.10653	Sterimol/B1: 2.39123	Sterimol/B2: 3.07431	Sterimol/B3: 4.01061
Sterimol/B4: 6.01875	Sterimol/L: 14.0084

Surface and Volume Properties
Accessible surface: 455.461	Positive charged surface: 304.809	Negative charged surface: 150.653	Volume: 226
Hydrophobic surface: 377.444	Hydrophilic surface: 78.017

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.