MMsINC Database Search


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MMsINC code: MMs02141923

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NNc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C14H14N2O/c1-11-6-5-9-13(10-11)15-16-14(17)12-7-3-2-4-8-12/h2-10,15H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8373 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.52608	SlogP: 2.75192	Reactive groups: 0

Topological Properties
Globularity: 0.00326268	Sterimol/B1: 2.10421	Sterimol/B2: 2.51234	Sterimol/B3: 3.38715
Sterimol/B4: 5.20907	Sterimol/L: 15.7557

Surface and Volume Properties
Accessible surface: 469.777	Positive charged surface: 248.133	Negative charged surface: 221.644	Volume: 231.25
Hydrophobic surface: 407.942	Hydrophilic surface: 61.835

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.