MMsINC Database Search


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MMsINC code: MMs00582731

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(C(=O)N1CCCc2cc(NC(=O)c3nc4c(nc3)cccc4)ccc12)C

InChI:

InChI=1/C20H18N4O3/c1-27-20(26)24-10-4-5-13-11-14(8-9-18(13)24)22-19(25)17-12-21-15-6-2-3-7-16(15)23-17/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.572 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -3.36555	SlogP: 3.40107	Reactive groups: 0

Topological Properties
Globularity: 0.0180153	Sterimol/B1: 2.11092	Sterimol/B2: 2.78524	Sterimol/B3: 3.60483
Sterimol/B4: 6.92448	Sterimol/L: 20.4085

Surface and Volume Properties
Accessible surface: 623.721	Positive charged surface: 435.826	Negative charged surface: 187.896	Volume: 335.75
Hydrophobic surface: 508.759	Hydrophilic surface: 114.962

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.