MMsINC Database Search


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MMsINC code: MMs02027451

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(=O)C(NCC(C)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C15H22N2O3/c1-10(2)9-16-13(15(19)20)8-14(18)17-12-6-4-11(3)5-7-12/h4-7,10,13,16H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0032 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.43634	SlogP: 2.02242	Reactive groups: 0

Topological Properties
Globularity: 0.0485829	Sterimol/B1: 2.99293	Sterimol/B2: 3.51693	Sterimol/B3: 3.6458
Sterimol/B4: 7.40174	Sterimol/L: 14.9924

Surface and Volume Properties
Accessible surface: 557.353	Positive charged surface: 371.829	Negative charged surface: 185.523	Volume: 281
Hydrophobic surface: 393.357	Hydrophilic surface: 163.996

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.