MMsINC Database Search


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MMsINC code: MMs01062594

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=C1N2C=C(C=CC2=Nc2c1cccc2)C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C23H20N4O2/c28-22(26-14-12-25(13-15-26)18-6-2-1-3-7-18)17-10-11-21-24-20-9-5-4-8-19(20)23(29)27(21)16-17/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.069 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -4.95945	SlogP: 2.9749	Reactive groups: 0

Topological Properties
Globularity: 0.0723984	Sterimol/B1: 3.11246	Sterimol/B2: 4.34229	Sterimol/B3: 4.38917
Sterimol/B4: 7.46934	Sterimol/L: 19.0784

Surface and Volume Properties
Accessible surface: 637.715	Positive charged surface: 383.505	Negative charged surface: 254.21	Volume: 362.75
Hydrophobic surface: 537.021	Hydrophilic surface: 100.694

Pharmacophoric Properties
Hydrogen bond donors: 0	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.