MMsINC Database Search


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MMsINC code: MMs02001941

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)NC(C)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C20H23N3O3/c1-5-23-16-9-7-6-8-15(16)22-19(23)13(2)21-20(24)14-10-11-17(25-3)18(12-14)26-4/h6-13H,5H2,1-4H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0009 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.19962	SlogP: 3.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0778707	Sterimol/B1: 2.13602	Sterimol/B2: 2.49563	Sterimol/B3: 6.546
Sterimol/B4: 7.47238	Sterimol/L: 16.9855

Surface and Volume Properties
Accessible surface: 644.852	Positive charged surface: 441.184	Negative charged surface: 203.669	Volume: 349.875
Hydrophobic surface: 534.799	Hydrophilic surface: 110.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.