MMsINC Database Search


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MMsINC code: MMs02621511

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1nccnc1)CCCCC

InChI:

InChI=1/C19H20N4O3/c1-2-3-6-11-23-14-8-5-4-7-13(14)17(24)16(19(23)26)18(25)22-15-12-20-9-10-21-15/h4-5,7-10,12,26H,2-3,6,11H2,1H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9371 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -3.36232	SlogP: 3.0778	Reactive groups: 1

Topological Properties
Globularity: 0.0518145	Sterimol/B1: 2.15726	Sterimol/B2: 2.71766	Sterimol/B3: 3.73453
Sterimol/B4: 10.6435	Sterimol/L: 16.9583

Surface and Volume Properties
Accessible surface: 612.848	Positive charged surface: 428.577	Negative charged surface: 184.271	Volume: 331
Hydrophobic surface: 445.738	Hydrophilic surface: 167.11

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.