MMsINC Database Search


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MMsINC code: MMs02646293

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NN)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C17H25N3O2/c1-17(2,3)14-6-4-13(5-7-14)16(22)20-10-8-12(9-11-20)15(21)19-18/h4-7,12H,8-11,18H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.66 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -4.01195	SlogP: 1.8262	Reactive groups: 0

Topological Properties
Globularity: 0.0717503	Sterimol/B1: 2.40255	Sterimol/B2: 3.33821	Sterimol/B3: 4.83647
Sterimol/B4: 6.61486	Sterimol/L: 16.6594

Surface and Volume Properties
Accessible surface: 558.63	Positive charged surface: 384.43	Negative charged surface: 174.2	Volume: 307.375
Hydrophobic surface: 351.493	Hydrophilic surface: 207.137

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.