MMsINC Database Search


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MMsINC code: MMs00349699

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)C(N)c1ccncc1

InChI:

InChI=1/C13H14N2O/c1-16-12-4-2-10(3-5-12)13(14)11-6-8-15-9-7-11/h2-9,13H,14H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5787 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -1.60994	SlogP: 2.2338	Reactive groups: 0

Topological Properties
Globularity: 0.180758	Sterimol/B1: 2.88746	Sterimol/B2: 3.60994	Sterimol/B3: 4.863
Sterimol/B4: 5.23907	Sterimol/L: 13.0877

Surface and Volume Properties
Accessible surface: 435.071	Positive charged surface: 315.897	Negative charged surface: 119.174	Volume: 219.875
Hydrophobic surface: 358.446	Hydrophilic surface: 76.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.