MMsINC Database Search


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MMsINC code: MMs03276622

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1ncccn1)CCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6892 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -5.07194	SlogP: 2.9337	Reactive groups: 1

Topological Properties
Globularity: 0.069495	Sterimol/B1: 2.24488	Sterimol/B2: 2.61907	Sterimol/B3: 4.61357
Sterimol/B4: 9.83401	Sterimol/L: 15.6705

Surface and Volume Properties
Accessible surface: 610.357	Positive charged surface: 408.144	Negative charged surface: 202.213	Volume: 330.375
Hydrophobic surface: 431.586	Hydrophilic surface: 178.771

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.