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MMsINC code: MMs00074677

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C(C)C)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C21H24N2O2/c1-13(2)25-18-9-8-14(12-19(18)24-3)20-21-16(10-11-22-20)15-6-4-5-7-17(15)23-21/h4-9,12-13,20,22-23H,10-11H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.662 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.27515	SlogP: 4.29427	Reactive groups: 0

Topological Properties
Globularity: 0.210067	Sterimol/B1: 3.19551	Sterimol/B2: 4.60675	Sterimol/B3: 5.61405
Sterimol/B4: 6.8197	Sterimol/L: 16.0368

Surface and Volume Properties
Accessible surface: 615.955	Positive charged surface: 444.76	Negative charged surface: 165.857	Volume: 341.25
Hydrophobic surface: 527.07	Hydrophilic surface: 88.885

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

MMs00074678
ASINEX-ZINC00099477