MMsINC Database Search


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MMsINC code: MMs00421420

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

OC1CCN(CC1)C(=O)C1(NC(=O)Nc2ccccc2C)CCCCC1

InChI:

InChI=1/C20H29N3O3/c1-15-7-3-4-8-17(15)21-19(26)22-20(11-5-2-6-12-20)18(25)23-13-9-16(24)10-14-23/h3-4,7-8,16,24H,2,5-6,9-14H2,1H3,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5892 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -3.47622	SlogP: 2.80272	Reactive groups: 0

Topological Properties
Globularity: 0.24378	Sterimol/B1: 2.04286	Sterimol/B2: 5.26375	Sterimol/B3: 6.59928
Sterimol/B4: 7.11797	Sterimol/L: 13.4683

Surface and Volume Properties
Accessible surface: 608.241	Positive charged surface: 422.323	Negative charged surface: 185.918	Volume: 353.625
Hydrophobic surface: 517.997	Hydrophilic surface: 90.244

Pharmacophoric Properties
Hydrogen bond donors: 3	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.