MMsINC Database Search


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MMsINC code: MMs01177086

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)CN(Cc1nc([nH]c1)-c1ccccc1)C(=O)COC

InChI:

InChI=1/C21H21N3O4/c1-26-13-20(25)24(11-15-7-8-18-19(9-15)28-14-27-18)12-17-10-22-21(23-17)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3107 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.73346	SlogP: 3.5134	Reactive groups: 0

Topological Properties
Globularity: 0.0370063	Sterimol/B1: 2.44184	Sterimol/B2: 2.88992	Sterimol/B3: 3.86486
Sterimol/B4: 9.10355	Sterimol/L: 19.574

Surface and Volume Properties
Accessible surface: 639.899	Positive charged surface: 428.295	Negative charged surface: 211.603	Volume: 361.75
Hydrophobic surface: 495.444	Hydrophilic surface: 144.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.