MMsINC Database Search


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MMsINC code: MMs00483227

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

OC(=O)C(NC(=O)CNC(=O)Cc1ccccc1)CCCCN

InChI:

InChI=1/C16H23N3O4/c17-9-5-4-8-13(16(22)23)19-15(21)11-18-14(20)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,17H2,(H,18,20)(H,19,21)(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.394 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -2.05756	SlogP: 0.04367	Reactive groups: 0

Topological Properties
Globularity: 0.0312078	Sterimol/B1: 2.41972	Sterimol/B2: 4.16447	Sterimol/B3: 4.2136
Sterimol/B4: 7.53955	Sterimol/L: 18.8481

Surface and Volume Properties
Accessible surface: 630.024	Positive charged surface: 431.148	Negative charged surface: 198.876	Volume: 311.75
Hydrophobic surface: 389.862	Hydrophilic surface: 240.162

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.