MMsINC Database Search


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MMsINC code: MMs01058925

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C19H20N4O2/c1-2-17-21-16-4-3-9-20-18(16)23(17)15-7-5-14(6-8-15)19(24)22-10-12-25-13-11-22/h3-9H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.785 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.02705	SlogP: 2.45527	Reactive groups: 0

Topological Properties
Globularity: 0.0818649	Sterimol/B1: 2.37637	Sterimol/B2: 3.09142	Sterimol/B3: 4.79605
Sterimol/B4: 8.41389	Sterimol/L: 16.9923

Surface and Volume Properties
Accessible surface: 588.377	Positive charged surface: 425.431	Negative charged surface: 162.946	Volume: 325
Hydrophobic surface: 486.314	Hydrophilic surface: 102.063

Pharmacophoric Properties
Hydrogen bond donors: 0	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.