MMsINC Database Search


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MMsINC code: MMs02451453

Type: Neutral
Formula: C₂₁H₁₇N

SMILES:

N#C\C(=C/c1c2c(ccc1)cccc2)\c1ccc(cc1)CC

InChI:

InChI=1/C21H17N/c1-2-16-10-12-17(13-11-16)20(15-22)14-19-8-5-7-18-6-3-4-9-21(18)19/h3-14H,2H2,1H3/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2157 kcal/mol

Physical Properties
Molecular Weight: 283.374 g/mol	logS: -6.88614	SlogP: 5.46635	Reactive groups: 0

Topological Properties
Globularity: 0.123305	Sterimol/B1: 2.48304	Sterimol/B2: 3.52654	Sterimol/B3: 4.98619
Sterimol/B4: 7.87844	Sterimol/L: 14.9569

Surface and Volume Properties
Accessible surface: 535.191	Positive charged surface: 304.162	Negative charged surface: 223.337	Volume: 301.5
Hydrophobic surface: 437.525	Hydrophilic surface: 97.666

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.