MMsINC Database Search


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MMsINC code: MMs02358092

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

Oc1ccc(cc1CN(CC)CC)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C16H24N2O4/c1-4-18(5-2)10-13-8-12(6-7-15(13)20)9-14(16(21)22)17-11(3)19/h6-8,14,20H,4-5,9-10H2,1-3H3,(H,17,19)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3879 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -1.7596	SlogP: 1.63217	Reactive groups: 0

Topological Properties
Globularity: 0.16144	Sterimol/B1: 4.05992	Sterimol/B2: 4.17548	Sterimol/B3: 4.90827
Sterimol/B4: 5.26759	Sterimol/L: 15.3666

Surface and Volume Properties
Accessible surface: 568.493	Positive charged surface: 376.472	Negative charged surface: 192.021	Volume: 305.75
Hydrophobic surface: 362.086	Hydrophilic surface: 206.407

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.