MMsINC Database Search


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MMsINC code: MMs00132865

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1cccc(C)c1C)C(Cc1ccncc1)C#N

InChI:

InChI=1/C17H17N3O/c1-12-4-3-5-16(13(12)2)20-17(21)15(11-18)10-14-6-8-19-9-7-14/h3-9,15H,10H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1613 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.92644	SlogP: 3.01939	Reactive groups: 0

Topological Properties
Globularity: 0.0420832	Sterimol/B1: 3.37508	Sterimol/B2: 3.4657	Sterimol/B3: 3.70002
Sterimol/B4: 5.59606	Sterimol/L: 16.399

Surface and Volume Properties
Accessible surface: 523.179	Positive charged surface: 329.333	Negative charged surface: 193.846	Volume: 281.5
Hydrophobic surface: 427.347	Hydrophilic surface: 95.832

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