MMsINC Database Search


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MMsINC code: MMs03398956

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

O=C(N(NC(=O)C(=O)NCC(C)C)c1ccccc1)CCCC

InChI:

InChI=1/C17H25N3O3/c1-4-5-11-15(21)20(14-9-7-6-8-10-14)19-17(23)16(22)18-12-13(2)3/h6-10,13H,4-5,11-12H2,1-3H3,(H,18,22)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4362 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -3.90836	SlogP: 2.0132	Reactive groups: 0

Topological Properties
Globularity: 0.083517	Sterimol/B1: 2.5468	Sterimol/B2: 3.67528	Sterimol/B3: 3.97408
Sterimol/B4: 12.0271	Sterimol/L: 15.9507

Surface and Volume Properties
Accessible surface: 633.163	Positive charged surface: 421.803	Negative charged surface: 211.359	Volume: 326
Hydrophobic surface: 468.935	Hydrophilic surface: 164.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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.