MMsINC Database Search


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MMsINC code: MMs01457696

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O=C1N(CC(=O)NC(CC)CC)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C18H25N3O3/c1-4-14(5-2)19-15(22)12-21-16(23)18(6-3,20-17(21)24)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3,(H,19,22)(H,20,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8223 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.5619	SlogP: 2.46	Reactive groups: 0

Topological Properties
Globularity: 0.0932287	Sterimol/B1: 2.49535	Sterimol/B2: 3.43214	Sterimol/B3: 4.23114
Sterimol/B4: 6.45606	Sterimol/L: 16.5752

Surface and Volume Properties
Accessible surface: 580.759	Positive charged surface: 376.147	Negative charged surface: 204.612	Volume: 330.75
Hydrophobic surface: 427.372	Hydrophilic surface: 153.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.