MMsINC Database Search


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MMsINC code: MMs00136570

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccc(cc1)C)CCC(OCC)=O

InChI:

InChI=1/C20H20N2O3/c1-3-25-18(23)12-13-22-20(24)17-7-5-4-6-16(17)19(21-22)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5683 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.94458	SlogP: 3.15642	Reactive groups: 1

Topological Properties
Globularity: 0.0548584	Sterimol/B1: 2.10839	Sterimol/B2: 4.28411	Sterimol/B3: 4.67184
Sterimol/B4: 8.6221	Sterimol/L: 17.7606

Surface and Volume Properties
Accessible surface: 622.027	Positive charged surface: 391.356	Negative charged surface: 230.671	Volume: 331.25
Hydrophobic surface: 520.062	Hydrophilic surface: 101.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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.