MMsINC Database Search


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MMsINC code: MMs00402333

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C18H25N3O3/c1-12(2)19-16(22)17(23)20-15-6-4-14(5-7-15)18(24)21-10-8-13(3)9-11-21/h4-7,12-13H,8-11H2,1-3H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9147 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -3.72347	SlogP: 2.0218	Reactive groups: 0

Topological Properties
Globularity: 0.032349	Sterimol/B1: 2.45784	Sterimol/B2: 2.57807	Sterimol/B3: 4.65734
Sterimol/B4: 5.63644	Sterimol/L: 20.3074

Surface and Volume Properties
Accessible surface: 618.888	Positive charged surface: 423.491	Negative charged surface: 195.397	Volume: 329.125
Hydrophobic surface: 431.047	Hydrophilic surface: 187.841

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.