MMsINC Database Search


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MMsINC code: MMs03623975

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(=O)c1cc2n(ccc2cc1)CC(=O)N1CCCc2c1cccc2)C

InChI:

InChI=1/C21H20N2O3/c1-26-21(25)17-9-8-16-10-12-22(19(16)13-17)14-20(24)23-11-4-6-15-5-2-3-7-18(15)23/h2-3,5,7-10,12-13H,4,6,11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6966 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.2266	SlogP: 3.67367	Reactive groups: 0

Topological Properties
Globularity: 0.149849	Sterimol/B1: 2.20634	Sterimol/B2: 3.85641	Sterimol/B3: 5.78312
Sterimol/B4: 9.25904	Sterimol/L: 15.896

Surface and Volume Properties
Accessible surface: 614.265	Positive charged surface: 400.858	Negative charged surface: 207.454	Volume: 337
Hydrophobic surface: 542.575	Hydrophilic surface: 71.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.