MMsINC Database Search


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MMsINC code: MMs00132933

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)C(C)C)C(Cc1ccncc1)C#N

InChI:

InChI=1/C18H19N3O/c1-13(2)15-3-5-17(6-4-15)21-18(22)16(12-19)11-14-7-9-20-10-8-14/h3-10,13,16H,11H2,1-2H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7436 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.79641	SlogP: 3.52595	Reactive groups: 0

Topological Properties
Globularity: 0.0482579	Sterimol/B1: 3.12031	Sterimol/B2: 3.24262	Sterimol/B3: 3.86742
Sterimol/B4: 4.68722	Sterimol/L: 18.0409

Surface and Volume Properties
Accessible surface: 572.598	Positive charged surface: 374.622	Negative charged surface: 197.976	Volume: 300.75
Hydrophobic surface: 426.48	Hydrophilic surface: 146.118

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.