MMsINC Database Search


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MMsINC code: MMs00820453

Type: Neutral
Formula: C₁₄H₂₂N₂O₂

SMILES:

OCCN(Cc1ccc(NC(=O)C)cc1)CCC

InChI:

InChI=1/C14H22N2O2/c1-3-8-16(9-10-17)11-13-4-6-14(7-5-13)15-12(2)18/h4-7,17H,3,8-11H2,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3943 kcal/mol

Physical Properties
Molecular Weight: 250.342 g/mol	logS: -1.79222	SlogP: 2.1157	Reactive groups: 0

Topological Properties
Globularity: 0.0721351	Sterimol/B1: 2.46014	Sterimol/B2: 3.52193	Sterimol/B3: 3.56149
Sterimol/B4: 6.62733	Sterimol/L: 16.1476

Surface and Volume Properties
Accessible surface: 518.784	Positive charged surface: 379.598	Negative charged surface: 139.186	Volume: 263.25
Hydrophobic surface: 396.03	Hydrophilic surface: 122.754

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

MMs00820454
CHEMBRIDGE-ZINC04987619