MMsINC Database Search


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MMsINC code: MMs02908371

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(CCN(C(=O)c1cc(nc2c1cccc2)-c1ncccc1)CCOC)C

InChI:

InChI=1/C21H23N3O3/c1-26-13-11-24(12-14-27-2)21(25)17-15-20(19-9-5-6-10-22-19)23-18-8-4-3-7-16(17)18/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.863 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.40468	SlogP: 3.0318	Reactive groups: 0

Topological Properties
Globularity: 0.269333	Sterimol/B1: 2.40987	Sterimol/B2: 3.57086	Sterimol/B3: 7.09408
Sterimol/B4: 9.17006	Sterimol/L: 14.505

Surface and Volume Properties
Accessible surface: 634.532	Positive charged surface: 488.779	Negative charged surface: 142.786	Volume: 360.75
Hydrophobic surface: 587.408	Hydrophilic surface: 47.124

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.