MMsINC Database Search


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MMsINC code: MMs02826443

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

O(CCNCC(=O)Nc1c(cccc1C)C)CC

InChI:

InChI=1/C14H22N2O2/c1-4-18-9-8-15-10-13(17)16-14-11(2)6-5-7-12(14)3/h5-7,15H,4,8-10H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7346 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -2.1447	SlogP: 1.86804	Reactive groups: 0

Topological Properties
Globularity: 0.0398133	Sterimol/B1: 2.83533	Sterimol/B2: 3.05298	Sterimol/B3: 3.2686
Sterimol/B4: 6.30883	Sterimol/L: 15.7809

Surface and Volume Properties
Accessible surface: 540.925	Positive charged surface: 394.422	Negative charged surface: 146.503	Volume: 264.375
Hydrophobic surface: 471.049	Hydrophilic surface: 69.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.