MMsINC Database Search


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MMsINC code: MMs00077992

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1ccncc1

InChI:

InChI=1/C14H14N2O/c1-10-7-11(2)9-13(8-10)16-14(17)12-3-5-15-6-4-12/h3-9H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4214 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.04457	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.0295406	Sterimol/B1: 2.25763	Sterimol/B2: 2.30547	Sterimol/B3: 3.08565
Sterimol/B4: 6.8781	Sterimol/L: 13.8686

Surface and Volume Properties
Accessible surface: 460.248	Positive charged surface: 301.75	Negative charged surface: 158.499	Volume: 231.375
Hydrophobic surface: 407.202	Hydrophilic surface: 53.046

Pharmacophoric Properties
Hydrogen bond donors: 1	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.