MMsINC Database Search


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MMsINC code: MMs02710007

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1(c2c(cccc2)c(\C=C(/C#N)\c2ccc(cc2)C#N)c1C)CC

InChI:

InChI=1/C21H17N3/c1-3-24-15(2)20(19-6-4-5-7-21(19)24)12-18(14-23)17-10-8-16(13-22)9-11-17/h4-12H,3H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1317 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.19456	SlogP: 5.17189	Reactive groups: 0

Topological Properties
Globularity: 0.0679403	Sterimol/B1: 2.81749	Sterimol/B2: 3.00456	Sterimol/B3: 4.93686
Sterimol/B4: 7.6193	Sterimol/L: 17.4008

Surface and Volume Properties
Accessible surface: 576.532	Positive charged surface: 316.493	Negative charged surface: 257.418	Volume: 322.375
Hydrophobic surface: 422.11	Hydrophilic surface: 154.422

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: 1

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Ions/Tautomers related molecules: no related molecules available.