MMsINC Database Search


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MMsINC code: MMs03004806

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

OC1(N(C2CCCCC2)C(=O)c2c1cccc2)c1ncccc1

InChI:

InChI=1/C19H20N2O2/c22-18-15-10-4-5-11-16(15)19(23,17-12-6-7-13-20-17)21(18)14-8-2-1-3-9-14/h4-7,10-14,23H,1-3,8-9H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3321 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.53466	SlogP: 3.375	Reactive groups: 0

Topological Properties
Globularity: 0.154679	Sterimol/B1: 2.39085	Sterimol/B2: 2.47242	Sterimol/B3: 4.80023
Sterimol/B4: 9.13618	Sterimol/L: 13.893

Surface and Volume Properties
Accessible surface: 523.659	Positive charged surface: 337.078	Negative charged surface: 186.582	Volume: 301.625
Hydrophobic surface: 464.923	Hydrophilic surface: 58.736

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.