MMsINC Database Search


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MMsINC code: MMs02246177

Type: Neutral
Formula: C₁₉H₃₁N₃O₂

SMILES:

O=C(N(C(C)C)C(C)C)c1nc(ccc1)C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C19H31N3O2/c1-12(2)21(13(3)4)18(23)16-10-9-11-17(20-16)19(24)22(14(5)6)15(7)8/h9-15H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=373.162 kcal/mol

Physical Properties
Molecular Weight: 333.476 g/mol	logS: -3.13054	SlogP: 3.5996	Reactive groups: 0

Topological Properties
Globularity: 0.112406	Sterimol/B1: 2.23251	Sterimol/B2: 2.76379	Sterimol/B3: 5.57983
Sterimol/B4: 7.21827	Sterimol/L: 14.8953

Surface and Volume Properties
Accessible surface: 561.025	Positive charged surface: 357.734	Negative charged surface: 203.291	Volume: 344.75
Hydrophobic surface: 378.934	Hydrophilic surface: 182.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.