MMsINC Database Search


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MMsINC code: MMs02256963

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C(=O)C(=O)Nc1ccc(N(CC)CC)cc1C)CC

InChI:

InChI=1/C15H22N2O3/c1-5-17(6-2)12-8-9-13(11(4)10-12)16-14(18)15(19)20-7-3/h8-10H,5-7H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8877 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.06465	SlogP: 2.34282	Reactive groups: 0

Topological Properties
Globularity: 0.0487886	Sterimol/B1: 2.13843	Sterimol/B2: 2.51172	Sterimol/B3: 4.80911
Sterimol/B4: 7.37136	Sterimol/L: 16.9592

Surface and Volume Properties
Accessible surface: 563.7	Positive charged surface: 383.902	Negative charged surface: 179.798	Volume: 287.125
Hydrophobic surface: 392.418	Hydrophilic surface: 171.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.