MMsINC Database Search


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MMsINC code: MMs03144011

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

OC(=O)CC(NCc1ccc(N(C)C)cc1)C(C)C

InChI:

InChI=1/C15H24N2O2/c1-11(2)14(9-15(18)19)16-10-12-5-7-13(8-6-12)17(3)4/h5-8,11,14,16H,9-10H2,1-4H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6426 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -1.6613	SlogP: 2.6079	Reactive groups: 0

Topological Properties
Globularity: 0.0611844	Sterimol/B1: 2.11017	Sterimol/B2: 2.47152	Sterimol/B3: 4.68537
Sterimol/B4: 7.40477	Sterimol/L: 14.8685

Surface and Volume Properties
Accessible surface: 534.667	Positive charged surface: 396.771	Negative charged surface: 137.896	Volume: 281.125
Hydrophobic surface: 398.851	Hydrophilic surface: 135.816

Pharmacophoric Properties
Hydrogen bond donors: 3	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.