MMsINC Database Search


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MMsINC code: MMs02198387

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

OC(C#CC(O)c1cccnc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO2/c23-20(17-8-7-15-22-16-17)13-14-21(24,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-12,15-16,20,23-24H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7219 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -4.15926	SlogP: 3.46151	Reactive groups: 0

Topological Properties
Globularity: 0.189647	Sterimol/B1: 2.097	Sterimol/B2: 3.65318	Sterimol/B3: 4.406
Sterimol/B4: 8.76098	Sterimol/L: 14.8771

Surface and Volume Properties
Accessible surface: 578.714	Positive charged surface: 337.758	Negative charged surface: 240.955	Volume: 317
Hydrophobic surface: 481.807	Hydrophilic surface: 96.907

Pharmacophoric Properties
Hydrogen bond donors: 2	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.