MMsINC Database Search


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MMsINC code: MMs00553085

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)\C=N\NC(=O)CC#N

InChI:

InChI=1/C18H17N3O2/c1-14-2-4-16(5-3-14)13-23-17-8-6-15(7-9-17)12-20-21-18(22)10-11-19/h2-9,12H,10,13H2,1H3,(H,21,22)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7536 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.32174	SlogP: 3.2042	Reactive groups: 0

Topological Properties
Globularity: 0.0241175	Sterimol/B1: 3.61784	Sterimol/B2: 3.61811	Sterimol/B3: 4.65203
Sterimol/B4: 5.0527	Sterimol/L: 21.3026

Surface and Volume Properties
Accessible surface: 617.704	Positive charged surface: 365.899	Negative charged surface: 251.805	Volume: 307.625
Hydrophobic surface: 446.862	Hydrophilic surface: 170.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.