MMsINC Database Search


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MMsINC code: MMs00657197

Type: Neutral
Formula: C₂₃H₁₆N₄O₃

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)-c2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C23H16N4O3/c28-20(13-27-22(29)16-8-1-2-9-17(16)23(27)30)24-15-7-5-6-14(12-15)21-25-18-10-3-4-11-19(18)26-21/h1-12H,13H2,(H,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1493 kcal/mol

Physical Properties
Molecular Weight: 396.406 g/mol	logS: -7.03652	SlogP: 3.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0501445	Sterimol/B1: 3.40747	Sterimol/B2: 3.8722	Sterimol/B3: 4.17852
Sterimol/B4: 9.67078	Sterimol/L: 16.6181

Surface and Volume Properties
Accessible surface: 663.964	Positive charged surface: 365.372	Negative charged surface: 298.592	Volume: 362.75
Hydrophobic surface: 506.967	Hydrophilic surface: 156.997

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.