MMsINC Database Search


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MMsINC code: MMs00097708

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NC(c1ccccc1)c1cccnc1)C

InChI:

InChI=1/C14H14N2O/c1-11(17)16-14(12-6-3-2-4-7-12)13-8-5-9-15-10-13/h2-10,14H,1H3,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2995 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.04813	SlogP: 2.4026	Reactive groups: 0

Topological Properties
Globularity: 0.28786	Sterimol/B1: 2.2684	Sterimol/B2: 3.64594	Sterimol/B3: 3.91965
Sterimol/B4: 8.76073	Sterimol/L: 10.9334

Surface and Volume Properties
Accessible surface: 450.187	Positive charged surface: 278.849	Negative charged surface: 171.338	Volume: 231.875
Hydrophobic surface: 392.377	Hydrophilic surface: 57.81

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.