MMsINC Database Search


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MMsINC code: MMs03409333

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C)c1cc2CC(n3c(nc4c3cc(OC)cc4)-c2cc1)CCCC

InChI:

InChI=1/C21H24N2O2/c1-4-5-6-15-11-14-12-16(24-2)7-9-18(14)21-22-19-10-8-17(25-3)13-20(19)23(15)21/h7-10,12-13,15H,4-6,11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3852 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -6.2283	SlogP: 5.10337	Reactive groups: 0

Topological Properties
Globularity: 0.0615872	Sterimol/B1: 2.09598	Sterimol/B2: 2.58302	Sterimol/B3: 4.66651
Sterimol/B4: 10.2393	Sterimol/L: 17.8649

Surface and Volume Properties
Accessible surface: 612.713	Positive charged surface: 449.646	Negative charged surface: 163.067	Volume: 342.75
Hydrophobic surface: 548.206	Hydrophilic surface: 64.507

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.