MMsINC Database Search


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MMsINC code: MMs03109370

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O(C)c1ccccc1-c1cc2c(ncnc2NCCNC(=O)C)cc1

InChI:

InChI=1/C19H20N4O2/c1-13(24)20-9-10-21-19-16-11-14(7-8-17(16)22-12-23-19)15-5-3-4-6-18(15)25-2/h3-8,11-12H,9-10H2,1-2H3,(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)=78.4628 kcal/mol

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

Topological Properties
Globularity: 0.0522223	Sterimol/B1: 3.5523	Sterimol/B2: 3.83821	Sterimol/B3: 4.1334
Sterimol/B4: 8.21926	Sterimol/L: 17.6514

Surface and Volume Properties
Accessible surface: 623.692	Positive charged surface: 432.465	Negative charged surface: 181.327	Volume: 328.625
Hydrophobic surface: 479.806	Hydrophilic surface: 143.886

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.