MMsINC Database Search


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MMsINC code: MMs00539134

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C)c1cc2CCC(N(c2cc1)C(=O)C(=O)c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C21H20N2O3/c1-13-7-8-14-11-15(26-2)9-10-19(14)23(13)21(25)20(24)17-12-22-18-6-4-3-5-16(17)18/h3-6,9-13,22H,7-8H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.749 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.63336	SlogP: 3.72707	Reactive groups: 0

Topological Properties
Globularity: 0.0895634	Sterimol/B1: 2.15209	Sterimol/B2: 3.33277	Sterimol/B3: 4.01198
Sterimol/B4: 10.4753	Sterimol/L: 14.9415

Surface and Volume Properties
Accessible surface: 576.146	Positive charged surface: 371.439	Negative charged surface: 201.437	Volume: 330.375
Hydrophobic surface: 462.171	Hydrophilic surface: 113.975

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.