MMsINC Database Search


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MMsINC code: MMs02905041

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O(C(=O)C(N)Cc1ccc(N)cc1)CC

InChI:

InChI=1/C11H16N2O2/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,2,7,12-13H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0284 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.56753	SlogP: 0.70167	Reactive groups: 0

Topological Properties
Globularity: 0.041955	Sterimol/B1: 2.66258	Sterimol/B2: 3.02154	Sterimol/B3: 3.11284
Sterimol/B4: 5.35454	Sterimol/L: 15.0968

Surface and Volume Properties
Accessible surface: 455.724	Positive charged surface: 316.818	Negative charged surface: 138.906	Volume: 211.875
Hydrophobic surface: 290.733	Hydrophilic surface: 164.991

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