MMsINC Database Search


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MMsINC code: MMs01539769

Type: Neutral
Formula: C₂₀H₂₇N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccccc2)CC)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C20H27N3O3/c1-3-22(13-16-7-5-4-6-8-16)17(24)14-23-18(25)20(21-19(23)26)11-9-15(2)10-12-20/h4-8,15H,3,9-14H2,1-2H3,(H,21,26)/t15-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9693 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -4.18254	SlogP: 2.8022	Reactive groups: 0

Topological Properties
Globularity: 0.062552	Sterimol/B1: 2.20761	Sterimol/B2: 3.55206	Sterimol/B3: 3.81964
Sterimol/B4: 9.13515	Sterimol/L: 17.1822

Surface and Volume Properties
Accessible surface: 616.396	Positive charged surface: 407.449	Negative charged surface: 208.947	Volume: 357.625
Hydrophobic surface: 469.008	Hydrophilic surface: 147.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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.