MMsINC Database Search


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MMsINC code: MMs03412421

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O=C1Nc2c(nccc2CCC(OCC)=O)N(c2ncccc12)C1CC1

InChI:

InChI=1/C19H20N4O3/c1-2-26-15(24)8-5-12-9-11-21-18-16(12)22-19(25)14-4-3-10-20-17(14)23(18)13-6-7-13/h3-4,9-11,13H,2,5-8H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.678 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.77159	SlogP: 2.83847	Reactive groups: 1

Topological Properties
Globularity: 0.112434	Sterimol/B1: 3.4421	Sterimol/B2: 4.83015	Sterimol/B3: 5.40927
Sterimol/B4: 5.78772	Sterimol/L: 17.2854

Surface and Volume Properties
Accessible surface: 609.252	Positive charged surface: 414.697	Negative charged surface: 194.555	Volume: 332.875
Hydrophobic surface: 447.779	Hydrophilic surface: 161.473

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.