MMsINC Database Search


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MMsINC code: MMs03449169

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O(C)c1cc2n(c3c(c2cc1)ccnc3C)C

InChI:

InChI=1/C14H14N2O/c1-9-14-12(6-7-15-9)11-5-4-10(17-3)8-13(11)16(14)2/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5807 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.5211	SlogP: 3.40272	Reactive groups: 0

Topological Properties
Globularity: 0.0154054	Sterimol/B1: 2.51201	Sterimol/B2: 2.51421	Sterimol/B3: 3.38093
Sterimol/B4: 5.99652	Sterimol/L: 13.97

Surface and Volume Properties
Accessible surface: 440.503	Positive charged surface: 309.272	Negative charged surface: 119.262	Volume: 228.5
Hydrophobic surface: 418.427	Hydrophilic surface: 22.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.