MMsINC Database Search


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MMsINC code: MMs02467071

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

O1c2c(cccc2)C(N(C1c1ccccc1O)c1ccccc1)C#N

InChI:

InChI=1/C21H16N2O2/c22-14-18-16-10-5-7-13-20(16)25-21(17-11-4-6-12-19(17)24)23(18)15-8-2-1-3-9-15/h1-13,18,21,24H/t18-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.87 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -4.94346	SlogP: 4.74568	Reactive groups: 0

Topological Properties
Globularity: 0.148504	Sterimol/B1: 2.76305	Sterimol/B2: 3.46252	Sterimol/B3: 4.43451
Sterimol/B4: 8.27859	Sterimol/L: 13.4007

Surface and Volume Properties
Accessible surface: 546.824	Positive charged surface: 297.808	Negative charged surface: 249.016	Volume: 316.625
Hydrophobic surface: 445.916	Hydrophilic surface: 100.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.