MMsINC Database Search


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MMsINC code: MMs02893478

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C1N(CC(NC1)C)Cc1ccccc1

InChI:

InChI=1/C12H16N2O/c1-10-8-14(12(15)7-13-10)9-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2922 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.66801	SlogP: 1.2733	Reactive groups: 0

Topological Properties
Globularity: 0.153405	Sterimol/B1: 2.46794	Sterimol/B2: 2.70572	Sterimol/B3: 4.30123
Sterimol/B4: 6.07758	Sterimol/L: 11.7432

Surface and Volume Properties
Accessible surface: 421.289	Positive charged surface: 290.889	Negative charged surface: 130.4	Volume: 211.625
Hydrophobic surface: 338.126	Hydrophilic surface: 83.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.