MMsINC Database Search


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MMsINC code: MMs02146392

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)c1[nH]c2c(cc(cc2)CC)c1

InChI:

InChI=1/C19H20N2O/c1-2-14-8-9-17-16(12-14)13-18(21-17)19(22)20-11-10-15-6-4-3-5-7-15/h3-9,12-13,21H,2,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2818 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.79234	SlogP: 3.70274	Reactive groups: 0

Topological Properties
Globularity: 0.0316803	Sterimol/B1: 2.75586	Sterimol/B2: 3.39487	Sterimol/B3: 4.43698
Sterimol/B4: 4.78948	Sterimol/L: 20.3946

Surface and Volume Properties
Accessible surface: 585.655	Positive charged surface: 351.355	Negative charged surface: 229.117	Volume: 304.25
Hydrophobic surface: 490.838	Hydrophilic surface: 94.817

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.