MMsINC Database Search


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MMsINC code: MMs00220786

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C1N(CC(=O)Nc2ccccc2)C(=Nc2c1cc(NC(=O)CC)cc2)C

InChI:

InChI=1/C20H20N4O3/c1-3-18(25)23-15-9-10-17-16(11-15)20(27)24(13(2)21-17)12-19(26)22-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5327 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.50047	SlogP: 3.1795	Reactive groups: 0

Topological Properties
Globularity: 0.0585836	Sterimol/B1: 1.99063	Sterimol/B2: 3.60298	Sterimol/B3: 3.90976
Sterimol/B4: 8.79018	Sterimol/L: 18.1768

Surface and Volume Properties
Accessible surface: 643.462	Positive charged surface: 398.352	Negative charged surface: 245.11	Volume: 343.75
Hydrophobic surface: 492.597	Hydrophilic surface: 150.865

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.