MMsINC Database Search


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MMsINC code: MMs01311991

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(C)c1cc(NC(=O)c2cccnc2)c(cc1NC(=O)c1cccnc1)C

InChI:

InChI=1/C20H18N4O3/c1-13-9-17(24-20(26)15-6-4-8-22-12-15)18(27-2)10-16(13)23-19(25)14-5-3-7-21-11-14/h3-12H,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.578 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -3.01943	SlogP: 3.29822	Reactive groups: 0

Topological Properties
Globularity: 0.0158658	Sterimol/B1: 2.00881	Sterimol/B2: 2.26319	Sterimol/B3: 3.417
Sterimol/B4: 8.73699	Sterimol/L: 20.4909

Surface and Volume Properties
Accessible surface: 622.074	Positive charged surface: 437.65	Negative charged surface: 184.424	Volume: 338.25
Hydrophobic surface: 521.523	Hydrophilic surface: 100.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.