MMsINC Database Search


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MMsINC code: MMs00139239

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C#N)cc1

InChI:

InChI=1/C18H15N3O2/c1-23-15-8-6-14(7-9-15)20-18(22)12-21-11-13(10-19)16-4-2-3-5-17(16)21/h2-9,11H,12H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8793 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.96653	SlogP: 3.42668	Reactive groups: 0

Topological Properties
Globularity: 0.0906023	Sterimol/B1: 2.51914	Sterimol/B2: 4.68232	Sterimol/B3: 4.89878
Sterimol/B4: 5.75916	Sterimol/L: 16.7583

Surface and Volume Properties
Accessible surface: 569.648	Positive charged surface: 343.329	Negative charged surface: 220.921	Volume: 295.75
Hydrophobic surface: 432.919	Hydrophilic surface: 136.729

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