MMsINC Database Search


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MMsINC code: MMs02814334

Type: Neutral
Formula: C₂₃H₁₆N₄O

SMILES:

O=C1NCc2c1c1c3c([nH]c1c1n(c4c(c12)cccc4)CCC#N)cccc3

InChI:

InChI=1/C23H16N4O/c24-10-5-11-27-17-9-4-2-7-14(17)18-15-12-25-23(28)20(15)19-13-6-1-3-8-16(13)26-21(19)22(18)27/h1-4,6-9,26H,5,11-12H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7387 kcal/mol

Physical Properties
Molecular Weight: 364.408 g/mol	logS: -6.07987	SlogP: 5.11888	Reactive groups: 0

Topological Properties
Globularity: 0.025365	Sterimol/B1: 2.4571	Sterimol/B2: 3.04581	Sterimol/B3: 6.53278
Sterimol/B4: 7.74584	Sterimol/L: 15.575

Surface and Volume Properties
Accessible surface: 587.76	Positive charged surface: 317.493	Negative charged surface: 248.507	Volume: 342.25
Hydrophobic surface: 426.398	Hydrophilic surface: 161.362

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.