MMsINC Database Search


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MMsINC code: MMs02696535

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C(NN=C1CCCCC1)c1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C18H25N3O2/c1-13(2)12-17(22)19-15-10-8-14(9-11-15)18(23)21-20-16-6-4-3-5-7-16/h8-11,13H,3-7,12H2,1-2H3,(H,19,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6181 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -4.34215	SlogP: 3.7211	Reactive groups: 0

Topological Properties
Globularity: 0.0286335	Sterimol/B1: 2.75673	Sterimol/B2: 2.82138	Sterimol/B3: 3.94265
Sterimol/B4: 7.11532	Sterimol/L: 19.4245

Surface and Volume Properties
Accessible surface: 618.785	Positive charged surface: 416.685	Negative charged surface: 202.1	Volume: 323.625
Hydrophobic surface: 483.068	Hydrophilic surface: 135.717

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.