MMsINC Database Search


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MMsINC code: MMs02020856

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)C(CC)CC

InChI:

InChI=1/C19H26N2O/c1-3-14(4-2)19(22)20-12-13-9-10-18-16(11-13)15-7-5-6-8-17(15)21-18/h9-11,14,21H,3-8,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4335 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -4.35106	SlogP: 4.36544	Reactive groups: 0

Topological Properties
Globularity: 0.0606931	Sterimol/B1: 2.41432	Sterimol/B2: 2.45361	Sterimol/B3: 5.01707
Sterimol/B4: 7.51978	Sterimol/L: 17.4222

Surface and Volume Properties
Accessible surface: 594.395	Positive charged surface: 433.942	Negative charged surface: 154.481	Volume: 318.125
Hydrophobic surface: 487.345	Hydrophilic surface: 107.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.