MMsINC Database Search


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MMsINC code: MMs02827632

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

OCCCC(=O)NNC(Cc1ccccc1)C

InChI:

InChI=1/C13H20N2O2/c1-11(10-12-6-3-2-4-7-12)14-15-13(17)8-5-9-16/h2-4,6-7,11,14,16H,5,8-10H2,1H3,(H,15,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3386 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.49813	SlogP: 1.01087	Reactive groups: 0

Topological Properties
Globularity: 0.0554937	Sterimol/B1: 2.03059	Sterimol/B2: 3.0831	Sterimol/B3: 3.41082
Sterimol/B4: 8.42637	Sterimol/L: 15.396

Surface and Volume Properties
Accessible surface: 496.103	Positive charged surface: 328.435	Negative charged surface: 167.668	Volume: 245.125
Hydrophobic surface: 375.353	Hydrophilic surface: 120.75

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.