MMsINC Database Search


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MMsINC code: MMs01608058

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)CC)C(=O)NC1(CCCCCC)C

InChI:

InChI=1/C20H29N3O3/c1-4-6-7-8-13-20(3)18(25)23(19(26)22-20)14-17(24)21-16-11-9-15(5-2)10-12-16/h9-12H,4-8,13-14H2,1-3H3,(H,21,24)(H,22,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7616 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -5.93713	SlogP: 3.46837	Reactive groups: 0

Topological Properties
Globularity: 0.0386622	Sterimol/B1: 2.47646	Sterimol/B2: 3.9059	Sterimol/B3: 4.07094
Sterimol/B4: 8.9651	Sterimol/L: 19.5138

Surface and Volume Properties
Accessible surface: 687.148	Positive charged surface: 468.854	Negative charged surface: 218.294	Volume: 364.875
Hydrophobic surface: 496.807	Hydrophilic surface: 190.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.