MMsINC Database Search


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MMsINC code: MMs03109360

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1cc2c(ncnc2NCCNC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2578 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -4.89883	SlogP: 2.8534	Reactive groups: 0

Topological Properties
Globularity: 0.00669542	Sterimol/B1: 2.37497	Sterimol/B2: 2.37655	Sterimol/B3: 2.63047
Sterimol/B4: 8.93516	Sterimol/L: 19.423

Surface and Volume Properties
Accessible surface: 619.35	Positive charged surface: 408.436	Negative charged surface: 194.307	Volume: 330.375
Hydrophobic surface: 473.243	Hydrophilic surface: 146.107

Pharmacophoric Properties
Hydrogen bond donors: 2	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.