MMsINC Database Search


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MMsINC code: MMs00737089

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1ccc(OC)cc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)C

InChI:

InChI=1/C21H22N2O3/c1-13(24)23-11-10-16-15-6-4-5-7-18(15)22-20(16)21(23)17-12-14(25-2)8-9-19(17)26-3/h4-9,12,21-22H,10-11H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6329 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -3.92773	SlogP: 3.77457	Reactive groups: 0

Topological Properties
Globularity: 0.186014	Sterimol/B1: 2.43457	Sterimol/B2: 2.95381	Sterimol/B3: 4.92742
Sterimol/B4: 11.0864	Sterimol/L: 14.4999

Surface and Volume Properties
Accessible surface: 591.695	Positive charged surface: 421.872	Negative charged surface: 165.452	Volume: 339.875
Hydrophobic surface: 534.067	Hydrophilic surface: 57.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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.