MMsINC Database Search


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MMsINC code: MMs02930387

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O=C(Nc1cc(NC(=O)c2n(ncc2)CC)ccc1)c1cc(ccc1)C

InChI:

InChI=1/C20H20N4O2/c1-3-24-18(10-11-21-24)20(26)23-17-9-5-8-16(13-17)22-19(25)15-7-4-6-14(2)12-15/h4-13H,3H2,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1656 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.60896	SlogP: 3.98242	Reactive groups: 0

Topological Properties
Globularity: 0.0212667	Sterimol/B1: 2.29521	Sterimol/B2: 3.92406	Sterimol/B3: 5.33899
Sterimol/B4: 6.22774	Sterimol/L: 18.5066

Surface and Volume Properties
Accessible surface: 637.423	Positive charged surface: 392.459	Negative charged surface: 244.965	Volume: 338.875
Hydrophobic surface: 529.353	Hydrophilic surface: 108.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.