MMsINC Database Search


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MMsINC code: MMs03646244

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

Oc1ccc(cc1)\C=N\N1C(=Nc2c(cccc2)C1=O)CCCCC

InChI:

InChI=1/C20H21N3O2/c1-2-3-4-9-19-22-18-8-6-5-7-17(18)20(25)23(19)21-14-15-10-12-16(24)13-11-15/h5-8,10-14,24H,2-4,9H2,1H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5356 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -5.48544	SlogP: 4.4924	Reactive groups: 0

Topological Properties
Globularity: 0.0525441	Sterimol/B1: 1.97312	Sterimol/B2: 3.42542	Sterimol/B3: 3.73985
Sterimol/B4: 12.9994	Sterimol/L: 15.6457

Surface and Volume Properties
Accessible surface: 633.869	Positive charged surface: 410.573	Negative charged surface: 223.296	Volume: 333.25
Hydrophobic surface: 508.19	Hydrophilic surface: 125.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.