MMsINC Database Search


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MMsINC code: MMs02441723

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O1CC1Cn1c2c(c3cc(OC)ccc13)c(c1c(ccnc1)c2C)C

InChI:

InChI=1/C21H20N2O2/c1-12-18-9-22-7-6-16(18)13(2)21-20(12)17-8-14(24-3)4-5-19(17)23(21)10-15-11-25-15/h4-9,15H,10-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.421 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -5.01146	SlogP: 4.63334	Reactive groups: 1

Topological Properties
Globularity: 0.0376057	Sterimol/B1: 2.24716	Sterimol/B2: 3.48378	Sterimol/B3: 5.14441
Sterimol/B4: 7.34646	Sterimol/L: 15.9176

Surface and Volume Properties
Accessible surface: 558.801	Positive charged surface: 351.656	Negative charged surface: 185.477	Volume: 325.25
Hydrophobic surface: 510.435	Hydrophilic surface: 48.366

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.