MMsINC Database Search


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MMsINC code: MMs03233593

Type: Neutral
Formula: C₂₉H₂₁N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1\N=C\c1c3c(cc4c1cccc4)cccc3)cccc2

InChI:

InChI=1/C29H21N3/c1-2-10-21(11-3-1)20-32-28-17-9-8-16-27(28)31-29(32)30-19-26-24-14-6-4-12-22(24)18-23-13-5-7-15-25(23)26/h1-19H,20H2/b30-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.853 kcal/mol

Physical Properties
Molecular Weight: 411.508 g/mol	logS: -9.74873	SlogP: 7.408	Reactive groups: 0

Topological Properties
Globularity: 0.0934441	Sterimol/B1: 2.38758	Sterimol/B2: 2.73436	Sterimol/B3: 6.00952
Sterimol/B4: 9.41055	Sterimol/L: 16.4391

Surface and Volume Properties
Accessible surface: 675.306	Positive charged surface: 352.497	Negative charged surface: 300.504	Volume: 415.625
Hydrophobic surface: 624.025	Hydrophilic surface: 51.281

Pharmacophoric Properties
Hydrogen bond donors: 0	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.