MMsINC Database Search


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MMsINC code: MMs00376183

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H27N3O2/c1-21(2,3)17-7-9-18(10-8-17)26-16-20(25)24-14-12-23(13-15-24)19-6-4-5-11-22-19/h4-11H,12-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.068 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -4.44513	SlogP: 3.1067	Reactive groups: 0

Topological Properties
Globularity: 0.0368782	Sterimol/B1: 2.14243	Sterimol/B2: 4.0457	Sterimol/B3: 5.34222
Sterimol/B4: 5.69567	Sterimol/L: 19.9952

Surface and Volume Properties
Accessible surface: 649.578	Positive charged surface: 455.965	Negative charged surface: 193.613	Volume: 362.375
Hydrophobic surface: 533.329	Hydrophilic surface: 116.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.