MMsINC Database Search


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MMsINC code: MMs00421401

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

OC1CCN(CC1)C(=O)C1(NC(=O)NCc2ccccc2)CCCCC1

InChI:

InChI=1/C20H29N3O3/c24-17-9-13-23(14-10-17)18(25)20(11-5-2-6-12-20)22-19(26)21-15-16-7-3-1-4-8-16/h1,3-4,7-8,17,24H,2,5-6,9-15H2,(H2,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9112 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -3.25979	SlogP: 2.4384	Reactive groups: 1

Topological Properties
Globularity: 0.145923	Sterimol/B1: 3.23344	Sterimol/B2: 4.76097	Sterimol/B3: 4.86222
Sterimol/B4: 7.41823	Sterimol/L: 14.9052

Surface and Volume Properties
Accessible surface: 620.057	Positive charged surface: 437.134	Negative charged surface: 182.923	Volume: 356
Hydrophobic surface: 514.823	Hydrophilic surface: 105.234

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.