MMsINC Database Search


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MMsINC code: MMs01686040

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1nc2c(nc1)cccc2

InChI:

InChI=1/C24H20N4O2/c29-23(25-15-14-17-8-2-1-3-9-17)18-10-4-5-11-19(18)28-24(30)22-16-26-20-12-6-7-13-21(20)27-22/h1-13,16H,14-15H2,(H,25,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.729 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -4.78249	SlogP: 3.85457	Reactive groups: 0

Topological Properties
Globularity: 0.047133	Sterimol/B1: 3.25318	Sterimol/B2: 3.60448	Sterimol/B3: 3.72187
Sterimol/B4: 10.8753	Sterimol/L: 17.3341

Surface and Volume Properties
Accessible surface: 701.013	Positive charged surface: 415.262	Negative charged surface: 285.751	Volume: 381.875
Hydrophobic surface: 595.225	Hydrophilic surface: 105.788

Pharmacophoric Properties
Hydrogen bond donors: 2	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.