MMsINC Database Search


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MMsINC code: MMs02737513

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)C

InChI:

InChI=1/C21H22N2O3/c1-13(24)23-9-8-18-17-6-4-5-7-19(17)22-20(18)21(23)14-10-15(25-2)12-16(11-14)26-3/h4-7,10-12,21-22H,8-9H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1524 kcal/mol

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

Topological Properties
Globularity: 0.215717	Sterimol/B1: 2.36722	Sterimol/B2: 3.95559	Sterimol/B3: 5.27729
Sterimol/B4: 10.2299	Sterimol/L: 15.1907

Surface and Volume Properties
Accessible surface: 601.567	Positive charged surface: 420.792	Negative charged surface: 175.484	Volume: 340.75
Hydrophobic surface: 523.714	Hydrophilic surface: 77.853

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.