MMsINC Database Search


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MMsINC code: MMs02680652

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CC(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H17N3O2/c1-22-16-8-7-12(10-17(16)23-2)9-13(11-19)18-20-14-5-3-4-6-15(14)21-18/h3-8,10,13H,9H2,1-2H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8629 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.85349	SlogP: 3.42995	Reactive groups: 0

Topological Properties
Globularity: 0.0229162	Sterimol/B1: 2.93337	Sterimol/B2: 3.0871	Sterimol/B3: 3.57983
Sterimol/B4: 7.184	Sterimol/L: 17.8996

Surface and Volume Properties
Accessible surface: 572.508	Positive charged surface: 380.325	Negative charged surface: 192.183	Volume: 299
Hydrophobic surface: 461.517	Hydrophilic surface: 110.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.