MMsINC Database Search


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MMsINC code: MMs03751318

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

O(C)c1cc(ccc1)-c1c(C)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C20H17N3O/c1-13-18(15-9-6-10-16(11-15)24-2)17(12-21)20(22)23-19(13)14-7-4-3-5-8-14/h3-11H,1-2H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.389 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -5.54222	SlogP: 4.1865	Reactive groups: 0

Topological Properties
Globularity: 0.0750525	Sterimol/B1: 3.01769	Sterimol/B2: 3.63459	Sterimol/B3: 3.96545
Sterimol/B4: 7.53947	Sterimol/L: 16.2051

Surface and Volume Properties
Accessible surface: 562.646	Positive charged surface: 349.228	Negative charged surface: 210.553	Volume: 312.75
Hydrophobic surface: 416.015	Hydrophilic surface: 146.631

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.