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MMsINC code: MMs01857116

Type: Neutral
Formula: C₁₆H₂₅N₃O₃

SMILES:

O(C(=O)C(NC(=O)NCCCN(C)C)Cc1ccccc1)C

InChI:

InChI=1/C16H25N3O3/c1-19(2)11-7-10-17-16(21)18-14(15(20)22-3)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H2,17,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1425 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -1.94153	SlogP: 1.02157	Reactive groups: 1

Topological Properties
Globularity: 0.0514147	Sterimol/B1: 2.87132	Sterimol/B2: 4.1138	Sterimol/B3: 5.4478
Sterimol/B4: 7.49582	Sterimol/L: 16.3105

Surface and Volume Properties
Accessible surface: 617.32	Positive charged surface: 477.867	Negative charged surface: 139.453	Volume: 317.875
Hydrophobic surface: 533.977	Hydrophilic surface: 83.343

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

MMs01857117
IBS-ZINC02416931