MMsINC Database Search


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MMsINC code: MMs01459178

Type: Neutral
Formula: C₂₀H₂₉N₃O₃

SMILES:

O=C1N(CC(=O)N(C(C)C)C(C)C)C(=O)NC1(CCC)c1ccccc1

InChI:

InChI=1/C20H29N3O3/c1-6-12-20(16-10-8-7-9-11-16)18(25)22(19(26)21-20)13-17(24)23(14(2)3)15(4)5/h7-11,14-15H,6,12-13H2,1-5H3,(H,21,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5789 kcal/mol

Physical Properties
Molecular Weight: 359.47 g/mol	logS: -4.22201	SlogP: 3.1907	Reactive groups: 0

Topological Properties
Globularity: 0.116546	Sterimol/B1: 2.5024	Sterimol/B2: 3.72692	Sterimol/B3: 4.6475
Sterimol/B4: 9.9109	Sterimol/L: 14.0198

Surface and Volume Properties
Accessible surface: 635.372	Positive charged surface: 396.282	Negative charged surface: 239.09	Volume: 366.375
Hydrophobic surface: 452.18	Hydrophilic surface: 183.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.